3-cyclopentyl-2-phenylsulfanylbutanoate

C15H19O2S- — CID 57373596

IUPAC3-cyclopentyl-2-phenylsulfanylbutanoate
SMILESCC(C1CCCC1)C(Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H20O2S/c1-11(12-7-5-6-8-12)14(15(16)17)18-13-9-3-2-4-10-13/h2-4,9-12,14H,5-8H2,1H3,(H,16,17)/p-1
InChIKeyVXTFJBSEOOVMSQ-UHFFFAOYSA-M
MW263.38 g/mol
LogP2.72
Rot. Bonds5

About 3-cyclopentyl-2-phenylsulfanylbutanoate

3-cyclopentyl-2-phenylsulfanylbutanoate (PubChem CID 57373596) has the molecular formula C15H19O2S- and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-cyclopentyl-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Name3-cyclopentyl-2-phenylsulfanylbutanoate
PubChem CID57373596
Molecular FormulaC15H19O2S-
Molecular Weight263.38 g/mol
Exact Mass263.11
IUPAC Name3-cyclopentyl-2-phenylsulfanylbutanoate
SMILESCC(C1CCCC1)C(Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C15H20O2S/c1-11(12-7-5-6-8-12)14(15(16)17)18-13-9-3-2-4-10-13/h2-4,9-12,14H,5-8H2,1H3,(H,16,17)/p-1
InChIKeyVXTFJBSEOOVMSQ-UHFFFAOYSA-M
XLogP2.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-phenylsulfanylbutanedioate
CID 135081130
(2S)-2-phenylsulfanylpropanoate
CID 7127744
3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119490553
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
(2R)-2-cyclohexyl-2-phenylacetate
CID 6931336
S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate
CID 100984296
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821241
1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68631998
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-phenylsulfanylbutanoate?
The IUPAC name of 3-cyclopentyl-2-phenylsulfanylbutanoate (CID 57373596) is 3-cyclopentyl-2-phenylsulfanylbutanoate.
What is the SMILES notation for 3-cyclopentyl-2-phenylsulfanylbutanoate?
The canonical SMILES for 3-cyclopentyl-2-phenylsulfanylbutanoate is CC(C1CCCC1)C(Sc1ccccc1)C(=O)[O-].
What is the InChIKey of 3-cyclopentyl-2-phenylsulfanylbutanoate?
The InChIKey is VXTFJBSEOOVMSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O2S/c1-11(12-7-5-6-8-12)14(15(16)17)18-13-9-3-2-4-10-13/h2-4,9-12,14H,5-8H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-cyclopentyl-2-phenylsulfanylbutanoate?
3-cyclopentyl-2-phenylsulfanylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-phenylsulfanylbutanoate is sourced from PubChem (CID 57373596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).