ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate

C12H13ClO3S — CID 134642603

IUPACethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
SMILESCCOC(=O)c1cc(S)ccc1C(Cl)C(C)=O
InChIInChI=1S/C12H13ClO3S/c1-3-16-12(15)10-6-8(17)4-5-9(10)11(13)7(2)14/h4-6,11,17H,3H2,1-2H3
InChIKeyGMAMUIZWFUEFQK-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate

ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate (PubChem CID 134642603) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
PubChem CID134642603
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Nameethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
SMILESCCOC(=O)c1cc(S)ccc1C(Cl)C(C)=O
InChIInChI=1S/C12H13ClO3S/c1-3-16-12(15)10-6-8(17)4-5-9(10)11(13)7(2)14/h4-6,11,17H,3H2,1-2H3
InChIKeyGMAMUIZWFUEFQK-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.02
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-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
1-(2-amino-5-sulfanylphenyl)-1-chloropropan-2-one
CID 131190312
1-chloro-1-(2-iodo-4-sulfanylphenyl)propan-2-one
CID 131095379
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
CID 131331091
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
1-chloro-1-(2-chloro-5-sulfanylphenyl)propan-2-one
CID 130967617
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate?
The IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate (CID 134642603) is ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate?
The canonical SMILES for ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate is CCOC(=O)c1cc(S)ccc1C(Cl)C(C)=O.
What is the InChIKey of ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate?
The InChIKey is GMAMUIZWFUEFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-3-16-12(15)10-6-8(17)4-5-9(10)11(13)7(2)14/h4-6,11,17H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate?
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate has a molecular weight of 272.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate is sourced from PubChem (CID 134642603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).