(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol

C13H16OS — CID 134895893

IUPAC(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESO[C@H]1C=CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C13H16OS/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-4,6-8,11-12,14H,5,9-10H2/t11-,12+/m1/s1
InChIKeyJMQNXJWUUCVPDG-NEPJUHHUSA-N
MW220.34 g/mol
LogP3.11
Rot. Bonds3

About (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol

(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol (PubChem CID 134895893) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol
PubChem CID134895893
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol
SMILESO[C@H]1C=CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C13H16OS/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-4,6-8,11-12,14H,5,9-10H2/t11-,12+/m1/s1
InChIKeyJMQNXJWUUCVPDG-NEPJUHHUSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.11
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

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
2-(Phenylsulfanyl)cyclohexanol
CID 278135
5-Phenylsulfanylpentan-1-ol
CID 346015
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
2,6,6-Trimethyl-3-(phenylthio)cyclohept-4-enol
CID 585064
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol?
The IUPAC name of (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol (CID 134895893) is (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol?
The canonical SMILES for (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol is O[C@H]1C=CC[C@@H](CSc2ccccc2)C1.
What is the InChIKey of (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol?
The InChIKey is JMQNXJWUUCVPDG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16OS/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-4,6-8,11-12,14H,5,9-10H2/t11-,12+/m1/s1.
What are the key properties of (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol?
(1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol has a molecular weight of 220.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(phenylsulfanylmethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 134895893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).