(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide

C16H23NOS — CID 156779342

IUPAC(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/C2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H23NOS/c1-12-4-6-16(7-5-12)19(18)17-11-15-9-13(2)8-14(3)10-15/h4-7,11,13-15H,8-10H2,1-3H3/b17-11+/t13-,14-,19?/m0/s1
InChIKeyKBYGWCZCLQXJHL-LFIDAOANSA-N
MW277.43 g/mol
LogP4.16
Rot. Bonds3

About (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide

(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide (PubChem CID 156779342) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide
PubChem CID156779342
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)/N=C/C2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H23NOS/c1-12-4-6-16(7-5-12)19(18)17-11-15-9-13(2)8-14(3)10-15/h4-7,11,13-15H,8-10H2,1-3H3/b17-11+/t13-,14-,19?/m0/s1
InChIKeyKBYGWCZCLQXJHL-LFIDAOANSA-N
XLogP4.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide?
The IUPAC name of (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide (CID 156779342) is (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide.
What is the SMILES notation for (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide?
The canonical SMILES for (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide is Cc1ccc(S(=O)/N=C/C2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide?
The InChIKey is KBYGWCZCLQXJHL-LFIDAOANSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-4-6-16(7-5-12)19(18)17-11-15-9-13(2)8-14(3)10-15/h4-7,11,13-15H,8-10H2,1-3H3/b17-11+/t13-,14-,19?/m0/s1.
What are the key properties of (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide?
(NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide has a molecular weight of 277.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(3S,5S)-3,5-dimethylcyclohexyl]methylidene]-4-methylbenzenesulfinamide is sourced from PubChem (CID 156779342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).