methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate

C12H13ClO3S — CID 43414133

IUPACmethyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3S/c1-8(17-7-11(14)16-2)12(15)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3
InChIKeyLULSCSWSVNJGEO-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate

methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 43414133) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
PubChem CID43414133
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Namemethyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3S/c1-8(17-7-11(14)16-2)12(15)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3
InChIKeyLULSCSWSVNJGEO-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate (CID 43414133) is methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate is COC(=O)CSC(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is LULSCSWSVNJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-8(17-7-11(14)16-2)12(15)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate?
methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 272.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 43414133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).