(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide

C15H18F3NOS — CID 165386588

IUPAC(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide
SMILESC#C[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C15H18F3NOS/c1-6-13(19-21(20)14(3,4)5)11-8-7-9-12(10(11)2)15(16,17)18/h1,7-9,13,19H,2-5H3/t13-,21+/m1/s1
InChIKeyWOKDBVFQYJDASD-ASSNKEHSSA-N
MW317.38 g/mol
LogP3.74
Rot. Bonds3

About (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide (PubChem CID 165386588) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide
PubChem CID165386588
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide
SMILESC#C[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C15H18F3NOS/c1-6-13(19-21(20)14(3,4)5)11-8-7-9-12(10(11)2)15(16,17)18/h1,7-9,13,19H,2-5H3/t13-,21+/m1/s1
InChIKeyWOKDBVFQYJDASD-ASSNKEHSSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(R)-2-methyl-N-[(1S)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 135086048
2-methyl-N-[(1R)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 122211944
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]propane-2-sulfinamide
CID 58570968
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(1R)-2,2-dimethyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-amine
CID 170896581
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 102306868
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 164579604
2-[5-(1,3-dioxolan-2-yl)-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]propanedioic acid
CID 174240778
2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
CID 174240776
N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170428484

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide (CID 165386588) is (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide is C#C[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide?
The InChIKey is WOKDBVFQYJDASD-ASSNKEHSSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-6-13(19-21(20)14(3,4)5)11-8-7-9-12(10(11)2)15(16,17)18/h1,7-9,13,19H,2-5H3/t13-,21+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide has a molecular weight of 317.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide is sourced from PubChem (CID 165386588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).