(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide

C15H19NO2S — CID 134980521

IUPAC(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide
SMILESCc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C(N)=O)cc1
InChIInChI=1S/C15H19NO2S/c1-10-6-8-12(9-7-10)19(18)13-5-3-4-11(2)14(13)15(16)17/h3-4,6-9,11,13-14H,5H2,1-2H3,(H2,16,17)/t11-,13+,14-,19+/m1/s1
InChIKeyBKFUWQWNNKKPNV-KTFSFXJSSA-N
MW277.39 g/mol
LogP2.17
Rot. Bonds3

About (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide

(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide (PubChem CID 134980521) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide
PubChem CID134980521
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide
SMILESCc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C(N)=O)cc1
InChIInChI=1S/C15H19NO2S/c1-10-6-8-12(9-7-10)19(18)13-5-3-4-11(2)14(13)15(16)17/h3-4,6-9,11,13-14H,5H2,1-2H3,(H2,16,17)/t11-,13+,14-,19+/m1/s1
InChIKeyBKFUWQWNNKKPNV-KTFSFXJSSA-N
XLogP2.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((4-Methylphenyl)sulfonyl)acetamide
CID 104164
N-(4-methylphenyl)sulfonylcyclohexanecarboxamide
CID 4879102
Acetamide, 2-(p-tolylthio)-
CID 51918
Benzeneacetamide, 4-((1-methylethyl)thio)-
CID 827349
Acetohydroxamic acid, 2-(p-butylthio)phenyl-
CID 16946
2-Cyclopentyl-2-[(4-methylsulfonylphenyl)methylsulfanyl]acetamide
CID 162652807
(3-Amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate
CID 10756988
N-(4-methylphenyl)sulfonylpentanamide
CID 44576801
2-(4-(Ethylsulfonyl)phenyl)acetamide
CID 82494716
3-[(4-Methylphenyl)sulfonylmethyl]piperidine-2,6-dione
CID 149275274
Acetohydroxamic acid, (p-pentylthio)phenyl-
CID 44980
Benzeneacetamide, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075987

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide (CID 134980521) is (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide is Cc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C(N)=O)cc1.
What is the InChIKey of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is BKFUWQWNNKKPNV-KTFSFXJSSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10-6-8-12(9-7-10)19(18)13-5-3-4-11(2)14(13)15(16)17/h3-4,6-9,11,13-14H,5H2,1-2H3,(H2,16,17)/t11-,13+,14-,19+/m1/s1.
What are the key properties of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide?
(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 134980521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).