methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate

C9H9ClO3S2 — CID 43414169

IUPACmethyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO3S2/c1-13-9(12)5-14-4-6(11)7-2-3-8(10)15-7/h2-3H,4-5H2,1H3
InChIKeyCCOOOSHROMXIKW-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate

methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate (PubChem CID 43414169) has the molecular formula C9H9ClO3S2 and a molecular weight of 264.75 g/mol. Its IUPAC name is methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
PubChem CID43414169
Molecular FormulaC9H9ClO3S2
Molecular Weight264.75 g/mol
Exact Mass263.97
IUPAC Namemethyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO3S2/c1-13-9(12)5-14-4-6(11)7-2-3-8(10)15-7/h2-3H,4-5H2,1H3
InChIKeyCCOOOSHROMXIKW-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate (CID 43414169) is methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate?
The InChIKey is CCOOOSHROMXIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S2/c1-13-9(12)5-14-4-6(11)7-2-3-8(10)15-7/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate?
methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate has a molecular weight of 264.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43414169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).