(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol

C13H14O3S — CID 131863859

IUPAC(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol
SMILESC=C1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-10-6-5-9-12(14)13(10)17(15,16)11-7-3-2-4-8-11/h2-5,7-9,12-14H,1,6H2/t12-,13-/m0/s1
InChIKeyAZDPAHIOHGLPJF-STQMWFEESA-N
MW250.32 g/mol
LogP1.71
Rot. Bonds2

About (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol

(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol (PubChem CID 131863859) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol
PubChem CID131863859
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol
SMILESC=C1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-10-6-5-9-12(14)13(10)17(15,16)11-7-3-2-4-8-11/h2-5,7-9,12-14H,1,6H2/t12-,13-/m0/s1
InChIKeyAZDPAHIOHGLPJF-STQMWFEESA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
CID 100975034
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
(1R,2R,5S)-2-(benzenesulfonyl)-5-methylcyclohex-3-en-1-ol
CID 71025902
(1S,2R,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
CID 100975039
(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
CID 100975041
[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]sulfonylbenzene
CID 101227457
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol?
The IUPAC name of (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol (CID 131863859) is (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol.
What is the SMILES notation for (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol?
The canonical SMILES for (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol is C=C1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol?
The InChIKey is AZDPAHIOHGLPJF-STQMWFEESA-N. The full InChI is InChI=1S/C13H14O3S/c1-10-6-5-9-12(14)13(10)17(15,16)11-7-3-2-4-8-11/h2-5,7-9,12-14H,1,6H2/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol?
(1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol has a molecular weight of 250.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(benzenesulfonyl)-5-methylidenecyclohex-2-en-1-ol is sourced from PubChem (CID 131863859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).