methyl 2-(3-cyclopentylsulfanylphenyl)acetate

C14H18O2S — CID 86049083

IUPACmethyl 2-(3-cyclopentylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cccc(SC2CCCC2)c1
InChIInChI=1S/C14H18O2S/c1-16-14(15)10-11-5-4-8-13(9-11)17-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3
InChIKeyIHCLPCYJOPNQPT-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(3-cyclopentylsulfanylphenyl)acetate

methyl 2-(3-cyclopentylsulfanylphenyl)acetate (PubChem CID 86049083) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl 2-(3-cyclopentylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyclopentylsulfanylphenyl)acetate
PubChem CID86049083
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-(3-cyclopentylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cccc(SC2CCCC2)c1
InChIInChI=1S/C14H18O2S/c1-16-14(15)10-11-5-4-8-13(9-11)17-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3
InChIKeyIHCLPCYJOPNQPT-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclopentylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(3-cyclopentylsulfanylphenyl)acetate (CID 86049083) is methyl 2-(3-cyclopentylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-cyclopentylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(3-cyclopentylsulfanylphenyl)acetate is COC(=O)Cc1cccc(SC2CCCC2)c1.
What is the InChIKey of methyl 2-(3-cyclopentylsulfanylphenyl)acetate?
The InChIKey is IHCLPCYJOPNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-16-14(15)10-11-5-4-8-13(9-11)17-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3.
What are the key properties of methyl 2-(3-cyclopentylsulfanylphenyl)acetate?
methyl 2-(3-cyclopentylsulfanylphenyl)acetate has a molecular weight of 250.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclopentylsulfanylphenyl)acetate is sourced from PubChem (CID 86049083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).