(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one

C10H9ClO3S — CID 6925887

IUPAC(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESC[C@@H]1CS(=O)(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C10H9ClO3S/c1-6-5-15(13,14)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3/t6-/m1/s1
InChIKeyMJVFFXNDBVFGRE-ZCFIWIBFSA-N
MW244.70 g/mol
LogP1.95
Rot. Bonds

About (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one

(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one (PubChem CID 6925887) has the molecular formula C10H9ClO3S and a molecular weight of 244.70 g/mol. Its IUPAC name is (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
PubChem CID6925887
Molecular FormulaC10H9ClO3S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC Name(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESC[C@@H]1CS(=O)(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C10H9ClO3S/c1-6-5-15(13,14)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3/t6-/m1/s1
InChIKeyMJVFFXNDBVFGRE-ZCFIWIBFSA-N
XLogP1.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one (CID 6925887) is (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one is C[C@@H]1CS(=O)(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The InChIKey is MJVFFXNDBVFGRE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9ClO3S/c1-6-5-15(13,14)9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3/t6-/m1/s1.
What are the key properties of (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
(3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one has a molecular weight of 244.70 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-3-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 6925887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).