trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol

C20H40OS — CID 121392157

IUPACtrans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
SMILESCCCCCCCCCCCCCCS[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21/h19-21H,2-18H2,1H3/t19-,20-/m0/s1
InChIKeyYCNKLHFJRVMSSY-PMACEKPBSA-N
MW328.61 g/mol
LogP6.72
Rot. Bonds14

About trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol

trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol (PubChem CID 121392157) has the molecular formula C20H40OS and a molecular weight of 328.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
PubChem CID121392157
Molecular FormulaC20H40OS
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Nametrans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
SMILESCCCCCCCCCCCCCCS[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21/h19-21H,2-18H2,1H3/t19-,20-/m0/s1
InChIKeyYCNKLHFJRVMSSY-PMACEKPBSA-N
XLogP6.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.72
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

2-(3-hydroxypropylsulfanyl)cyclopentan-1-ol
CID 66128927
hexylsulfanylcyclopentane
CID 534970
octadecylsulfanylcyclohexane
CID 19905552
nonylsulfanylcyclohexane
CID 14783593
octylsulfanylcycloheptane
CID 70441156
2-(3-methylbutylsulfanyl)cyclohexan-1-ol
CID 107751872
2-pentylsulfanylcyclohexane-1-carbonitrile
CID 107749483
2-pentylsulfanylcyclopentane-1-carboxylic acid
CID 107760766
2-(2-hydroxyethylsulfanyl)cyclopentan-1-ol
CID 60884188
2-(3-aminobutylsulfanyl)cycloheptan-1-ol
CID 66234828
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677
(1R)-2-methylsulfanylcyclohexan-1-ol
CID 130694561

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol (CID 121392157) is trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol is CCCCCCCCCCCCCCS[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol?
The InChIKey is YCNKLHFJRVMSSY-PMACEKPBSA-N. The full InChI is InChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21/h19-21H,2-18H2,1H3/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol?
trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol has a molecular weight of 328.61 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol is sourced from PubChem (CID 121392157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).