trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol

C22H28OS2 — CID 11428732

IUPACtrans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC[C@H](O)[C@@H]1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28OS2/c1-22(2)15-9-14-20(23)19(22)16-21(24-17-10-5-3-6-11-17)25-18-12-7-4-8-13-18/h3-8,10-13,19-21,23H,9,14-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyIHMNHCZBKKNCDT-PMACEKPBSA-N
MW372.60 g/mol
LogP6.47
Rot. Bonds6

About trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol

trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol (PubChem CID 11428732) has the molecular formula C22H28OS2 and a molecular weight of 372.60 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
PubChem CID11428732
Molecular FormulaC22H28OS2
Molecular Weight372.60 g/mol
Exact Mass372.16
IUPAC Nametrans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC[C@H](O)[C@@H]1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28OS2/c1-22(2)15-9-14-20(23)19(22)16-21(24-17-10-5-3-6-11-17)25-18-12-7-4-8-13-18/h3-8,10-13,19-21,23H,9,14-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyIHMNHCZBKKNCDT-PMACEKPBSA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol (CID 11428732) is trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol is CC1(C)CCC[C@H](O)[C@@H]1CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol?
The InChIKey is IHMNHCZBKKNCDT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28OS2/c1-22(2)15-9-14-20(23)19(22)16-21(24-17-10-5-3-6-11-17)25-18-12-7-4-8-13-18/h3-8,10-13,19-21,23H,9,14-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol?
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol has a molecular weight of 372.60 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 11428732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).