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

C15H17NOS — CID 10730010

IUPAC(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
SMILESCc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C#N)cc1
InChIInChI=1S/C15H17NOS/c1-11-6-8-13(9-7-11)18(17)15-5-3-4-12(2)14(15)10-16/h3-4,6-9,12,14-15H,5H2,1-2H3/t12-,14-,15+,18+/m1/s1
InChIKeyURUDIPNIVDSXHJ-TXPWEPMLSA-N
MW259.37 g/mol
LogP3.21
Rot. Bonds2

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

(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile (PubChem CID 10730010) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
PubChem CID10730010
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
SMILESCc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C#N)cc1
InChIInChI=1S/C15H17NOS/c1-11-6-8-13(9-7-11)18(17)15-5-3-4-12(2)14(15)10-16/h3-4,6-9,12,14-15H,5H2,1-2H3/t12-,14-,15+,18+/m1/s1
InChIKeyURUDIPNIVDSXHJ-TXPWEPMLSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10706419
2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 64909174
N,2-dimethyl-3-(4-methylphenyl)sulfinylcyclopentan-1-amine
CID 64904098
(1S,2R,3R,6R)-2-fluoro-3-methyl-6-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 134933577
(1S,2R,3S,6S)-2-fluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexan-1-ol
CID 10400948
(4R,5S)-4-[(S)-(4-methylphenyl)sulfinyl]-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 10914821
(4R,5S)-5-tert-butyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
CID 13123124
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
CID 68786204
(3S,4S,5S)-5-benzyl-3-methyl-4-(4-methylphenyl)sulfinyl-3,4-dihydropyrazole-5-carbonitrile
CID 101155483
2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
CID 64697763
2-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 11064019

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile (CID 10730010) is (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile is Cc1ccc([S@](=O)[C@H]2CC=C[C@@H](C)[C@H]2C#N)cc1.
What is the InChIKey of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is URUDIPNIVDSXHJ-TXPWEPMLSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-6-8-13(9-7-11)18(17)15-5-3-4-12(2)14(15)10-16/h3-4,6-9,12,14-15H,5H2,1-2H3/t12-,14-,15+,18+/m1/s1.
What are the key properties of (1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile?
(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 259.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 10730010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).