1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one

C7H9ClO3S — CID 11745864

IUPAC1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCC(=O)C1=C(Cl)CS(=O)(=O)C1
InChIInChI=1S/C7H9ClO3S/c1-2-7(9)5-3-12(10,11)4-6(5)8/h2-4H2,1H3
InChIKeyDRBGDVQDNHVWJU-UHFFFAOYSA-N
MW208.67 g/mol
LogP0.89
Rot. Bonds2

About 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one

1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one (PubChem CID 11745864) has the molecular formula C7H9ClO3S and a molecular weight of 208.67 g/mol. Its IUPAC name is 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one
PubChem CID11745864
Molecular FormulaC7H9ClO3S
Molecular Weight208.67 g/mol
Exact Mass208.00
IUPAC Name1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCC(=O)C1=C(Cl)CS(=O)(=O)C1
InChIInChI=1S/C7H9ClO3S/c1-2-7(9)5-3-12(10,11)4-6(5)8/h2-4H2,1H3
InChIKeyDRBGDVQDNHVWJU-UHFFFAOYSA-N
XLogP0.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one?
The IUPAC name of 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one (CID 11745864) is 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one?
The canonical SMILES for 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one is CCC(=O)C1=C(Cl)CS(=O)(=O)C1.
What is the InChIKey of 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one?
The InChIKey is DRBGDVQDNHVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3S/c1-2-7(9)5-3-12(10,11)4-6(5)8/h2-4H2,1H3.
What are the key properties of 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one?
1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one has a molecular weight of 208.67 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one is sourced from PubChem (CID 11745864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).