6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one

C9H7ClO3S — CID 2739106

IUPAC6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKeyZFZPMYLZPMMUQA-UHFFFAOYSA-N
MW230.67 g/mol
LogP1.70
Rot. Bonds

About 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one

6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one (PubChem CID 2739106) has the molecular formula C9H7ClO3S and a molecular weight of 230.67 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
PubChem CID2739106
Molecular FormulaC9H7ClO3S
Molecular Weight230.67 g/mol
Exact Mass229.98
IUPAC Name6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
InChIKeyZFZPMYLZPMMUQA-UHFFFAOYSA-N
XLogP1.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one (CID 2739106) is 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one is O=C1CCS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The InChIKey is ZFZPMYLZPMMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2.
What are the key properties of 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one?
6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one has a molecular weight of 230.67 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 2739106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).