cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol

C13H18OS — CID 12843226

IUPACcis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1CSc1ccccc1
InChIInChI=1S/C13H18OS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,4-6,9-10H2/t11-,13+/m0/s1
InChIKeyFUSDVEAXBWKARR-WCQYABFASA-N
MW222.35 g/mol
LogP3.33
Rot. Bonds3

About cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol

cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol (PubChem CID 12843226) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol
PubChem CID12843226
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Namecis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1CSc1ccccc1
InChIInChI=1S/C13H18OS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,4-6,9-10H2/t11-,13+/m0/s1
InChIKeyFUSDVEAXBWKARR-WCQYABFASA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol (CID 12843226) is cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1CSc1ccccc1.
What is the InChIKey of cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol?
The InChIKey is FUSDVEAXBWKARR-WCQYABFASA-N. The full InChI is InChI=1S/C13H18OS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-3,7-8,11,13-14H,4-6,9-10H2/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol?
cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(phenylsulfanylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 12843226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).