trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol

C22H26OS2 — CID 135078825

IUPACtrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol
SMILESO[C@]1(CSc2ccccc2)CCCC[C@@H]1C/C=C/Sc1ccccc1
InChIInChI=1S/C22H26OS2/c23-22(18-25-21-14-5-2-6-15-21)16-8-7-10-19(22)11-9-17-24-20-12-3-1-4-13-20/h1-6,9,12-15,17,19,23H,7-8,10-11,16,18H2/b17-9+/t19-,22+/m1/s1
InChIKeyJXWBOIBCBPDKRL-KIWRJBBCSA-N
MW370.58 g/mol
LogP6.40
Rot. Bonds7

About trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol

trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol (PubChem CID 135078825) has the molecular formula C22H26OS2 and a molecular weight of 370.58 g/mol. Its IUPAC name is trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol
PubChem CID135078825
Molecular FormulaC22H26OS2
Molecular Weight370.58 g/mol
Exact Mass370.14
IUPAC Nametrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol
SMILESO[C@]1(CSc2ccccc2)CCCC[C@@H]1C/C=C/Sc1ccccc1
InChIInChI=1S/C22H26OS2/c23-22(18-25-21-14-5-2-6-15-21)16-8-7-10-19(22)11-9-17-24-20-12-3-1-4-13-20/h1-6,9,12-15,17,19,23H,7-8,10-11,16,18H2/b17-9+/t19-,22+/m1/s1
InChIKeyJXWBOIBCBPDKRL-KIWRJBBCSA-N
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
2-Allyl-2-methyl-1-((phenylsulfinyl)methyl)cyclohexanol
CID 363790
Cyclohexanol, 1-[1,1-bis(phenylthio)propyl]-
CID 12299362
(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102298304
[(1R,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-prop-1-en-2-ylcyclohexyl]oxy-trimethylsilane
CID 394587
cis-(1R,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-prop-1-en-2-ylcyclohexan-1-ol
CID 394591
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-ethenylcyclohexan-1-ol
CID 394592
(1R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]cyclohexan-1-ol
CID 394595
2-[2,2-Bis(phenylsulfanyl)ethyl]-1-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]cyclohexanol
CID 496744
4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol
CID 298585
2-Methyl-1-(phenylsulfanylmethyl)cyclohexan-1-ol
CID 329395

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol (CID 135078825) is trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol is O[C@]1(CSc2ccccc2)CCCC[C@@H]1C/C=C/Sc1ccccc1.
What is the InChIKey of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol?
The InChIKey is JXWBOIBCBPDKRL-KIWRJBBCSA-N. The full InChI is InChI=1S/C22H26OS2/c23-22(18-25-21-14-5-2-6-15-21)16-8-7-10-19(22)11-9-17-24-20-12-3-1-4-13-20/h1-6,9,12-15,17,19,23H,7-8,10-11,16,18H2/b17-9+/t19-,22+/m1/s1.
What are the key properties of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol?
trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol has a molecular weight of 370.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol is sourced from PubChem (CID 135078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).