ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate

C12H13ClO3S — CID 134642682

IUPACethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
SMILESCCOC(=O)c1c(S)cccc1CC(=O)CCl
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)11-8(6-9(14)7-13)4-3-5-10(11)17/h3-5,17H,2,6-7H2,1H3
InChIKeyPPCUJXUVVAKRHN-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate

ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate (PubChem CID 134642682) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
PubChem CID134642682
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Nameethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
SMILESCCOC(=O)c1c(S)cccc1CC(=O)CCl
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)11-8(6-9(14)7-13)4-3-5-10(11)17/h3-5,17H,2,6-7H2,1H3
InChIKeyPPCUJXUVVAKRHN-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
CID 170836598
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate?
The IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate (CID 134642682) is ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate is CCOC(=O)c1c(S)cccc1CC(=O)CCl.
What is the InChIKey of ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate?
The InChIKey is PPCUJXUVVAKRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-2-16-12(15)11-8(6-9(14)7-13)4-3-5-10(11)17/h3-5,17H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate?
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate has a molecular weight of 272.75 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate is sourced from PubChem (CID 134642682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).