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T6669934 structure
T6669934 structure

T6669934

Iupac Name:(R)-2-methylpropane-2-sulfinamide
CAS No.:196929-78-9
Molecular Weight:121.2
1. Names and Identifiers
1.1 Name
T6669934
1.2 Synonyms

MCULE-1236641784 MOLPORT-009-063-726 n-[3-(3,5-dimethyl-1h-pyrazol-1-yl)-2-methylpropyl]-3-(3-fluorophenyl)-2-(5-methyl-1h-1,2,3,4-tetrazol-1-yl)propanamide Z435602384

1.3 CAS No.
196929-78-9
1.4 CID
10964479
1.5 Molecular Formula
C21H27N7OS (isomer)
1.6 Inchi
InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3/t7-/m1/s1
1.7 InChkey
CESUXLKAADQNTB-SSDOTTSWSA-N
1.8 Canonical Smiles
CC(C)(C)S(=O)N
1.9 Isomers Smiles
CC(C)(C)[S@@](=O)N
2. Properties
3.1 Melting point
103-107℃
3.1 Refractive index
4 ° (C=1, CHCl3)
3.1 Precise Quality
121.05600
3.1 PSA
62.30000
3.1 logP
1.97330
3. Safety and Handling
4.1 Risk Statements
11-19-36/37-40-36/37/38
4.1 Safety Statements
22-24/25
4.1 RIDADR
UN 2056 3 / PGII
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:121.2g/mol
  • Molecular Formula:C21H27N7OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:0
  • Exact Mass:121.05613515
  • Monoisotopic Mass:121.05613515
  • Complexity:84.2
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.3
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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