(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

C14H20OS — CID 134996780

IUPAC(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESC[C@@H]1CC[C@](C)(O)[C@H]1CSc1ccccc1
InChIInChI=1S/C14H20OS/c1-11-8-9-14(2,15)13(11)10-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyQEEZUZNQMMAOGJ-XBFCOCLRSA-N
MW236.38 g/mol
LogP3.58
Rot. Bonds3

About (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (PubChem CID 134996780) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
PubChem CID134996780
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESC[C@@H]1CC[C@](C)(O)[C@H]1CSc1ccccc1
InChIInChI=1S/C14H20OS/c1-11-8-9-14(2,15)13(11)10-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyQEEZUZNQMMAOGJ-XBFCOCLRSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (CID 134996780) is (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is C[C@@H]1CC[C@](C)(O)[C@H]1CSc1ccccc1.
What is the InChIKey of (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The InChIKey is QEEZUZNQMMAOGJ-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H20OS/c1-11-8-9-14(2,15)13(11)10-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol has a molecular weight of 236.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 134996780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).