3,3-bis(phenylsulfanyl)hexan-2-ol

C18H22OS2 — CID 11067121

IUPAC3,3-bis(phenylsulfanyl)hexan-2-ol
SMILESCCCC(Sc1ccccc1)(Sc1ccccc1)C(C)O
InChIInChI=1S/C18H22OS2/c1-3-14-18(15(2)19,20-16-10-6-4-7-11-16)21-17-12-8-5-9-13-17/h4-13,15,19H,3,14H2,1-2H3
InChIKeyVOYYLBZBOBUTBR-UHFFFAOYSA-N
MW318.51 g/mol
LogP5.45
Rot. Bonds7

About 3,3-bis(phenylsulfanyl)hexan-2-ol

3,3-bis(phenylsulfanyl)hexan-2-ol (PubChem CID 11067121) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 3,3-bis(phenylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name3,3-bis(phenylsulfanyl)hexan-2-ol
PubChem CID11067121
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name3,3-bis(phenylsulfanyl)hexan-2-ol
SMILESCCCC(Sc1ccccc1)(Sc1ccccc1)C(C)O
InChIInChI=1S/C18H22OS2/c1-3-14-18(15(2)19,20-16-10-6-4-7-11-16)21-17-12-8-5-9-13-17/h4-13,15,19H,3,14H2,1-2H3
InChIKeyVOYYLBZBOBUTBR-UHFFFAOYSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-bis(phenylsulfanyl)hexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
2-(Phenylsulfanyl)cyclohexanol
CID 278135
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
1-(Phenylsulfanyl)-2-octanol
CID 11276474
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(phenylsulfanyl)hexan-2-ol?
The IUPAC name of 3,3-bis(phenylsulfanyl)hexan-2-ol (CID 11067121) is 3,3-bis(phenylsulfanyl)hexan-2-ol.
What is the SMILES notation for 3,3-bis(phenylsulfanyl)hexan-2-ol?
The canonical SMILES for 3,3-bis(phenylsulfanyl)hexan-2-ol is CCCC(Sc1ccccc1)(Sc1ccccc1)C(C)O.
What is the InChIKey of 3,3-bis(phenylsulfanyl)hexan-2-ol?
The InChIKey is VOYYLBZBOBUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2/c1-3-14-18(15(2)19,20-16-10-6-4-7-11-16)21-17-12-8-5-9-13-17/h4-13,15,19H,3,14H2,1-2H3.
What are the key properties of 3,3-bis(phenylsulfanyl)hexan-2-ol?
3,3-bis(phenylsulfanyl)hexan-2-ol has a molecular weight of 318.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(phenylsulfanyl)hexan-2-ol is sourced from PubChem (CID 11067121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).