trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

C13H18OS — CID 134998692

IUPACtrans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESC[C@]1(O)CCC[C@@H]1CSc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(14)9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyLYHVJLXMDJZIQA-YPMHNXCESA-N
MW222.35 g/mol
LogP3.33
Rot. Bonds3

About trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (PubChem CID 134998692) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
PubChem CID134998692
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Nametrans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESC[C@]1(O)CCC[C@@H]1CSc1ccccc1
InChIInChI=1S/C13H18OS/c1-13(14)9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyLYHVJLXMDJZIQA-YPMHNXCESA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (CID 134998692) is trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is C[C@]1(O)CCC[C@@H]1CSc1ccccc1.
What is the InChIKey of trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The InChIKey is LYHVJLXMDJZIQA-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18OS/c1-13(14)9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 134998692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).