1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol

C27H32OS2 — CID 15270964

IUPAC1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
SMILESCCCCCCCC(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C27H32OS2/c1-2-3-4-5-15-22-26(28)27(23-16-9-6-10-17-23,29-24-18-11-7-12-19-24)30-25-20-13-8-14-21-25/h6-14,16-21,26,28H,2-5,15,22H2,1H3
InChIKeyAREVAIZEVHJQIL-UHFFFAOYSA-N
MW436.69 g/mol
LogP8.15
Rot. Bonds12

About 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol

1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol (PubChem CID 15270964) has the molecular formula C27H32OS2 and a molecular weight of 436.69 g/mol. Its IUPAC name is 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol.

Molecular Properties

Compound Name1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
PubChem CID15270964
Molecular FormulaC27H32OS2
Molecular Weight436.69 g/mol
Exact Mass436.19
IUPAC Name1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
SMILESCCCCCCCC(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C27H32OS2/c1-2-3-4-5-15-22-26(28)27(23-16-9-6-10-17-23,29-24-18-11-7-12-19-24)30-25-20-13-8-14-21-25/h6-14,16-21,26,28H,2-5,15,22H2,1H3
InChIKeyAREVAIZEVHJQIL-UHFFFAOYSA-N
XLogP8.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 58.15
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

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CID 11264720
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1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
Cyclohexanol, 1-[1,1-bis(phenylthio)propyl]-
CID 12299362
(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
CID 102036491
(1S,2S)-1,2-diphenyl-2-phenylsulfanylethanol
CID 10935675
(1S,2S)-2-(4-tert-butylphenyl)sulfanyl-1,2-diphenylethanol
CID 16220329
(1S,2S)-2-benzylsulfanyl-1,2-diphenylethanol
CID 16220331
Phenyl[4-(phenylsulfanyl)phenyl]methanol
CID 54445876
2-(Hydroxyethyl) phenyl sulfide
CID 66735686
[4-(Butylthio)phenyl](phenyl)methanol
CID 70791301

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol?
The IUPAC name of 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol (CID 15270964) is 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol.
What is the SMILES notation for 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol?
The canonical SMILES for 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol is CCCCCCCC(O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol?
The InChIKey is AREVAIZEVHJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32OS2/c1-2-3-4-5-15-22-26(28)27(23-16-9-6-10-17-23,29-24-18-11-7-12-19-24)30-25-20-13-8-14-21-25/h6-14,16-21,26,28H,2-5,15,22H2,1H3.
What are the key properties of 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol?
1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol has a molecular weight of 436.69 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol is sourced from PubChem (CID 15270964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).