1,1-bis(phenylsulfanyl)heptan-2-ol

C19H24OS2 — CID 134881492

IUPAC1,1-bis(phenylsulfanyl)heptan-2-ol
SMILESCCCCCC(O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H24OS2/c1-2-3-6-15-18(20)19(21-16-11-7-4-8-12-16)22-17-13-9-5-10-14-17/h4-5,7-14,18-20H,2-3,6,15H2,1H3
InChIKeyHKJDOXLKAYVPSP-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.84
Rot. Bonds9

About 1,1-bis(phenylsulfanyl)heptan-2-ol

1,1-bis(phenylsulfanyl)heptan-2-ol (PubChem CID 134881492) has the molecular formula C19H24OS2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)heptan-2-ol.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)heptan-2-ol
PubChem CID134881492
Molecular FormulaC19H24OS2
Molecular Weight332.53 g/mol
Exact Mass332.13
IUPAC Name1,1-bis(phenylsulfanyl)heptan-2-ol
SMILESCCCCCC(O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H24OS2/c1-2-3-6-15-18(20)19(21-16-11-7-4-8-12-16)22-17-13-9-5-10-14-17/h4-5,7-14,18-20H,2-3,6,15H2,1H3
InChIKeyHKJDOXLKAYVPSP-UHFFFAOYSA-N
XLogP5.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
((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
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(s)-3-Phenylthio-2-propanol
CID 10855897
5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)heptan-2-ol?
The IUPAC name of 1,1-bis(phenylsulfanyl)heptan-2-ol (CID 134881492) is 1,1-bis(phenylsulfanyl)heptan-2-ol.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)heptan-2-ol?
The canonical SMILES for 1,1-bis(phenylsulfanyl)heptan-2-ol is CCCCCC(O)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)heptan-2-ol?
The InChIKey is HKJDOXLKAYVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS2/c1-2-3-6-15-18(20)19(21-16-11-7-4-8-12-16)22-17-13-9-5-10-14-17/h4-5,7-14,18-20H,2-3,6,15H2,1H3.
What are the key properties of 1,1-bis(phenylsulfanyl)heptan-2-ol?
1,1-bis(phenylsulfanyl)heptan-2-ol has a molecular weight of 332.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)heptan-2-ol is sourced from PubChem (CID 134881492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).