(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide

C16H22N2OS — CID 10803459

IUPAC(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@](C)(C#N)C2CCCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-13-8-10-15(11-9-13)20(19)18-16(2,12-17)14-6-4-3-5-7-14/h8-11,14,18H,3-7H2,1-2H3/t16-,20+/m1/s1
InChIKeyKPYJODWPEMKIAR-UZLBHIALSA-N
MW290.43 g/mol
LogP3.47
Rot. Bonds4

About (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide

(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide (PubChem CID 10803459) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide
PubChem CID10803459
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@](C)(C#N)C2CCCCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-13-8-10-15(11-9-13)20(19)18-16(2,12-17)14-6-4-3-5-7-14/h8-11,14,18H,3-7H2,1-2H3/t16-,20+/m1/s1
InChIKeyKPYJODWPEMKIAR-UZLBHIALSA-N
XLogP3.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide (CID 10803459) is (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide is Cc1ccc([S@](=O)N[C@](C)(C#N)C2CCCCC2)cc1.
What is the InChIKey of (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide?
The InChIKey is KPYJODWPEMKIAR-UZLBHIALSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-8-10-15(11-9-13)20(19)18-16(2,12-17)14-6-4-3-5-7-14/h8-11,14,18H,3-7H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide?
(S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide has a molecular weight of 290.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-cyano-1-cyclohexylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 10803459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).