2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate

C12H15ClO2S — CID 78832630

IUPAC2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
SMILESCSCCOC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-16-8-7-15-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyIUUXAPPHDXLBBW-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.18
Rot. Bonds6

About 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate

2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate (PubChem CID 78832630) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
PubChem CID78832630
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
SMILESCSCCOC(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-16-8-7-15-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyIUUXAPPHDXLBBW-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
2-(2-oxo-1-pyridinyl)ethyl 3-(3-chlorophenyl)propanoate
CID 86865806
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate
CID 52708800
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-(3-chlorophenyl)propanoate
CID 6946708
3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 86913073
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate?
The IUPAC name of 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate (CID 78832630) is 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate.
What is the SMILES notation for 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate?
The canonical SMILES for 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate is CSCCOC(=O)CCc1cccc(Cl)c1.
What is the InChIKey of 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate?
The InChIKey is IUUXAPPHDXLBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-16-8-7-15-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate?
2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate has a molecular weight of 258.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 78832630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).