(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol

C27H38OS — CID 10319407

IUPAC(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
SMILESCCCCCCCCCC/C(=C\Sc1ccccc1)C(O)CCc1ccccc1
InChIInChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-13-18-25(23-29-26-19-14-10-15-20-26)27(28)22-21-24-16-11-9-12-17-24/h9-12,14-17,19-20,23,27-28H,2-8,13,18,21-22H2,1H3/b25-23+
InChIKeyVPBGDEQSLPZEJF-WJTDDFOZSA-N
MW410.67 g/mol
LogP8.19
Rot. Bonds15

About (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol

(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol (PubChem CID 10319407) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol.

Molecular Properties

Compound Name(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
PubChem CID10319407
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
SMILESCCCCCCCCCC/C(=C\Sc1ccccc1)C(O)CCc1ccccc1
InChIInChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-13-18-25(23-29-26-19-14-10-15-20-26)27(28)22-21-24-16-11-9-12-17-24/h9-12,14-17,19-20,23,27-28H,2-8,13,18,21-22H2,1H3/b25-23+
InChIKeyVPBGDEQSLPZEJF-WJTDDFOZSA-N
XLogP8.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 288472
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1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
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1-(4-Phenylsulfanylphenyl)ethanol
CID 238613
2-Phenyl-2-phenylthioethanol
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trans-2-(p-Tolylthio)cyclohexanol
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1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489
(1R)-1-[4-(phenylsulfanyl)phenyl]ethan-1-ol
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CID 78951886

Frequently Asked Questions

What is the IUPAC name of (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol?
The IUPAC name of (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol (CID 10319407) is (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol.
What is the SMILES notation for (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol?
The canonical SMILES for (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol is CCCCCCCCCC/C(=C\Sc1ccccc1)C(O)CCc1ccccc1.
What is the InChIKey of (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol?
The InChIKey is VPBGDEQSLPZEJF-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H38OS/c1-2-3-4-5-6-7-8-13-18-25(23-29-26-19-14-10-15-20-26)27(28)22-21-24-16-11-9-12-17-24/h9-12,14-17,19-20,23,27-28H,2-8,13,18,21-22H2,1H3/b25-23+.
What are the key properties of (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol?
(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol has a molecular weight of 410.67 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol is sourced from PubChem (CID 10319407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).