1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol

C21H32OS — CID 134880644

IUPAC1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol
SMILESCC(Sc1ccccc1)C(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H32OS/c1-17(23-20-15-9-4-10-16-20)21(22,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h4,9-10,15-19,22H,2-3,5-8,11-14H2,1H3
InChIKeyORUPKVIIJQCFQO-UHFFFAOYSA-N
MW332.55 g/mol
LogP6.06
Rot. Bonds5

About 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol

1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol (PubChem CID 134880644) has the molecular formula C21H32OS and a molecular weight of 332.55 g/mol. Its IUPAC name is 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol
PubChem CID134880644
Molecular FormulaC21H32OS
Molecular Weight332.55 g/mol
Exact Mass332.22
IUPAC Name1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol
SMILESCC(Sc1ccccc1)C(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H32OS/c1-17(23-20-15-9-4-10-16-20)21(22,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h4,9-10,15-19,22H,2-3,5-8,11-14H2,1H3
InChIKeyORUPKVIIJQCFQO-UHFFFAOYSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
2-Allyl-2-methyl-1-((phenylsulfinyl)methyl)cyclohexanol
CID 363790
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
Cyclohexanol, 1-[1,1-bis(phenylthio)propyl]-
CID 12299362
(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
CID 134981790
trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol
CID 135078825
cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
CID 10353521
cis-(1R,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-prop-1-en-2-ylcyclohexan-1-ol
CID 394591
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-ethenylcyclohexan-1-ol
CID 394592

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol?
The IUPAC name of 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol (CID 134880644) is 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol.
What is the SMILES notation for 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol?
The canonical SMILES for 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol is CC(Sc1ccccc1)C(O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol?
The InChIKey is ORUPKVIIJQCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS/c1-17(23-20-15-9-4-10-16-20)21(22,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h4,9-10,15-19,22H,2-3,5-8,11-14H2,1H3.
What are the key properties of 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol?
1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol has a molecular weight of 332.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-2-phenylsulfanylpropan-1-ol is sourced from PubChem (CID 134880644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).