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

C21H24OS2 — CID 135080106

IUPACtrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol
SMILESO[C@]1(CSc2ccccc2)CCC[C@@H]1C/C=C/Sc1ccccc1
InChIInChI=1S/C21H24OS2/c22-21(17-24-20-13-5-2-6-14-20)15-7-9-18(21)10-8-16-23-19-11-3-1-4-12-19/h1-6,8,11-14,16,18,22H,7,9-10,15,17H2/b16-8+/t18-,21+/m1/s1
InChIKeyONTKDWHQZYLYGS-SOHCNCHLSA-N
MW356.56 g/mol
LogP6.01
Rot. Bonds7

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

trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol (PubChem CID 135080106) has the molecular formula C21H24OS2 and a molecular weight of 356.56 g/mol. Its IUPAC name is trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol
PubChem CID135080106
Molecular FormulaC21H24OS2
Molecular Weight356.56 g/mol
Exact Mass356.13
IUPAC Nametrans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol
SMILESO[C@]1(CSc2ccccc2)CCC[C@@H]1C/C=C/Sc1ccccc1
InChIInChI=1S/C21H24OS2/c22-21(17-24-20-13-5-2-6-14-20)15-7-9-18(21)10-8-16-23-19-11-3-1-4-12-19/h1-6,8,11-14,16,18,22H,7,9-10,15,17H2/b16-8+/t18-,21+/m1/s1
InChIKeyONTKDWHQZYLYGS-SOHCNCHLSA-N
XLogP6.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol (CID 135080106) is trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol is O[C@]1(CSc2ccccc2)CCC[C@@H]1C/C=C/Sc1ccccc1.
What is the InChIKey of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol?
The InChIKey is ONTKDWHQZYLYGS-SOHCNCHLSA-N. The full InChI is InChI=1S/C21H24OS2/c22-21(17-24-20-13-5-2-6-14-20)15-7-9-18(21)10-8-16-23-19-11-3-1-4-12-19/h1-6,8,11-14,16,18,22H,7,9-10,15,17H2/b16-8+/t18-,21+/m1/s1.
What are the key properties of trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol?
trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclopentan-1-ol has a molecular weight of 356.56 g/mol, XLogP of 6.01, 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]cyclopentan-1-ol is sourced from PubChem (CID 135080106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).