trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol

C18H36O2S — CID 54584048

IUPACtrans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol
SMILESCCCCCCCCCCCCS(=O)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-13-16-21(20)18-15-12-11-14-17(18)19/h17-19H,2-16H2,1H3/t17-,18-,21?/m1/s1
InChIKeyWYADNGXGCYGXGN-FYQIFJIOSA-N
MW316.55 g/mol
LogP4.96
Rot. Bonds12

About trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol

trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol (PubChem CID 54584048) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol
PubChem CID54584048
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Nametrans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol
SMILESCCCCCCCCCCCCS(=O)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-13-16-21(20)18-15-12-11-14-17(18)19/h17-19H,2-16H2,1H3/t17-,18-,21?/m1/s1
InChIKeyWYADNGXGCYGXGN-FYQIFJIOSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol (CID 54584048) is trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol is CCCCCCCCCCCCS(=O)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol?
The InChIKey is WYADNGXGCYGXGN-FYQIFJIOSA-N. The full InChI is InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-13-16-21(20)18-15-12-11-14-17(18)19/h17-19H,2-16H2,1H3/t17-,18-,21?/m1/s1.
What are the key properties of trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol?
trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol has a molecular weight of 316.55 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol is sourced from PubChem (CID 54584048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).