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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Related Compounds

6-Chlorothiochroman-4-one
CID 248065
2-Chlorothioxanthone
CID 618848
3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 345951
1-(4-Chlorophenyl)-2-(phenylsulfonyl)ethanone
CID 586971
1-(3,4-Dichlorophenyl)-2-(phenylsulfonyl)-1-ethanone
CID 1483443
3-((4-Chlorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4091559
8-chlorodibenzo[b,f]thiepin-10(11H)-one
CID 827055
(E)-3-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5716697
4H-1-Benzothiopyran-4-one 1,1-dioxide
CID 140962
2-((4-Chlorophenyl)thio)-1-phenylethanone
CID 235035
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-chlorophenyl)methylene)-, (Z)-
CID 5472487
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-(phenylmethylene)-, (Z)-
CID 6449203

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).