(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol

C25H40OS — CID 134934343

IUPAC(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol
SMILESCCCCCCCCCC/C(=C\Sc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C25H40OS/c1-2-3-4-5-6-7-8-11-18-23(21-27-24-19-14-10-15-20-24)25(26)22-16-12-9-13-17-22/h10,14-15,19-22,25-26H,2-9,11-13,16-18H2,1H3/b23-21+
InChIKeyCQNYGQUOOQBNRG-XTQSDGFTSA-N
MW388.66 g/mol
LogP8.13
Rot. Bonds13

About (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol

(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol (PubChem CID 134934343) has the molecular formula C25H40OS and a molecular weight of 388.66 g/mol. Its IUPAC name is (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol.

Molecular Properties

Compound Name(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol
PubChem CID134934343
Molecular FormulaC25H40OS
Molecular Weight388.66 g/mol
Exact Mass388.28
IUPAC Name(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol
SMILESCCCCCCCCCC/C(=C\Sc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C25H40OS/c1-2-3-4-5-6-7-8-11-18-23(21-27-24-19-14-10-15-20-24)25(26)22-16-12-9-13-17-22/h10,14-15,19-22,25-26H,2-9,11-13,16-18H2,1H3/b23-21+
InChIKeyCQNYGQUOOQBNRG-XTQSDGFTSA-N
XLogP8.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 58.13
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

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
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
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
(1R,2S)-2-tert-butylsulfanyl-1,3-diphenylpropan-1-ol
CID 15257346

Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol?
The IUPAC name of (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol (CID 134934343) is (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol.
What is the SMILES notation for (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol?
The canonical SMILES for (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol is CCCCCCCCCC/C(=C\Sc1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol?
The InChIKey is CQNYGQUOOQBNRG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H40OS/c1-2-3-4-5-6-7-8-11-18-23(21-27-24-19-14-10-15-20-24)25(26)22-16-12-9-13-17-22/h10,14-15,19-22,25-26H,2-9,11-13,16-18H2,1H3/b23-21+.
What are the key properties of (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol?
(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol has a molecular weight of 388.66 g/mol, XLogP of 8.13, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol is sourced from PubChem (CID 134934343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).