1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol

C22H23NOS — CID 10871799

IUPAC1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol
SMILESOC1([C@@H](Sc2ccc3ccccc3n2)c2ccccc2)CCCCC1
InChIInChI=1S/C22H23NOS/c24-22(15-7-2-8-16-22)21(18-10-3-1-4-11-18)25-20-14-13-17-9-5-6-12-19(17)23-20/h1,3-6,9-14,21,24H,2,7-8,15-16H2/t21-/m0/s1
InChIKeyXVGNRJWTQAAAOG-NRFANRHFSA-N
MW349.50 g/mol
LogP5.76
Rot. Bonds4

About 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol

1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol (PubChem CID 10871799) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol
PubChem CID10871799
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol
SMILESOC1([C@@H](Sc2ccc3ccccc3n2)c2ccccc2)CCCCC1
InChIInChI=1S/C22H23NOS/c24-22(15-7-2-8-16-22)21(18-10-3-1-4-11-18)25-20-14-13-17-9-5-6-12-19(17)23-20/h1,3-6,9-14,21,24H,2,7-8,15-16H2/t21-/m0/s1
InChIKeyXVGNRJWTQAAAOG-NRFANRHFSA-N
XLogP5.76
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol (CID 10871799) is 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol is OC1([C@@H](Sc2ccc3ccccc3n2)c2ccccc2)CCCCC1.
What is the InChIKey of 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol?
The InChIKey is XVGNRJWTQAAAOG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23NOS/c24-22(15-7-2-8-16-22)21(18-10-3-1-4-11-18)25-20-14-13-17-9-5-6-12-19(17)23-20/h1,3-6,9-14,21,24H,2,7-8,15-16H2/t21-/m0/s1.
What are the key properties of 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol?
1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol has a molecular weight of 349.50 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-phenyl(quinolin-2-ylsulfanyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 10871799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).