2-cyclopentylsulfanyl-3-phenylpropanoic acid

C14H18O2S — CID 54919497

IUPAC2-cyclopentylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SC1CCCC1
InChIInChI=1S/C14H18O2S/c15-14(16)13(17-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)
InChIKeyYLVMMPAIZVLUPY-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.36
Rot. Bonds5

About 2-cyclopentylsulfanyl-3-phenylpropanoic acid

2-cyclopentylsulfanyl-3-phenylpropanoic acid (PubChem CID 54919497) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-3-phenylpropanoic acid
PubChem CID54919497
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-cyclopentylsulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SC1CCCC1
InChIInChI=1S/C14H18O2S/c15-14(16)13(17-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)
InChIKeyYLVMMPAIZVLUPY-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
CID 54919408
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
benzyl cyclopentylsulfanylformate
CID 156510763
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
CID 61342443
(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
CID 70042676
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-cyclopentylsulfanyl-3-phenylpropanoic acid (CID 54919497) is 2-cyclopentylsulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-cyclopentylsulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-cyclopentylsulfanyl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SC1CCCC1.
What is the InChIKey of 2-cyclopentylsulfanyl-3-phenylpropanoic acid?
The InChIKey is YLVMMPAIZVLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)13(17-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16).
What are the key properties of 2-cyclopentylsulfanyl-3-phenylpropanoic acid?
2-cyclopentylsulfanyl-3-phenylpropanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 54919497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).