cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

C15H22OS — CID 134997444

IUPACcis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESCC1(C)CC[C@](C)(O)[C@H]1CSc1ccccc1
InChIInChI=1S/C15H22OS/c1-14(2)9-10-15(3,16)13(14)11-17-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyZXSIMTUJMUYLKA-ZFWWWQNUSA-N
MW250.41 g/mol
LogP3.97
Rot. Bonds3

About cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol

cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (PubChem CID 134997444) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
PubChem CID134997444
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Namecis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
SMILESCC1(C)CC[C@](C)(O)[C@H]1CSc1ccccc1
InChIInChI=1S/C15H22OS/c1-14(2)9-10-15(3,16)13(14)11-17-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyZXSIMTUJMUYLKA-ZFWWWQNUSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The IUPAC name of cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol (CID 134997444) is cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is CC1(C)CC[C@](C)(O)[C@H]1CSc1ccccc1.
What is the InChIKey of cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
The InChIKey is ZXSIMTUJMUYLKA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22OS/c1-14(2)9-10-15(3,16)13(14)11-17-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol?
cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol has a molecular weight of 250.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 134997444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).