8-chloro-3-methyl-1H-isothiochromen-4-one

C10H9ClOS — CID 82887834

IUPAC8-chloro-3-methyl-1H-isothiochromen-4-one
SMILESCC1SCc2c(Cl)cccc2C1=O
InChIInChI=1S/C10H9ClOS/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6H,5H2,1H3
InChIKeyYWSSSXIXIPEFBP-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.16
Rot. Bonds

About 8-chloro-3-methyl-1H-isothiochromen-4-one

8-chloro-3-methyl-1H-isothiochromen-4-one (PubChem CID 82887834) has the molecular formula C10H9ClOS and a molecular weight of 212.70 g/mol. Its IUPAC name is 8-chloro-3-methyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name8-chloro-3-methyl-1H-isothiochromen-4-one
PubChem CID82887834
Molecular FormulaC10H9ClOS
Molecular Weight212.70 g/mol
Exact Mass212.01
IUPAC Name8-chloro-3-methyl-1H-isothiochromen-4-one
SMILESCC1SCc2c(Cl)cccc2C1=O
InChIInChI=1S/C10H9ClOS/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6H,5H2,1H3
InChIKeyYWSSSXIXIPEFBP-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-1H-isothiochromen-4-one?
The IUPAC name of 8-chloro-3-methyl-1H-isothiochromen-4-one (CID 82887834) is 8-chloro-3-methyl-1H-isothiochromen-4-one.
What is the SMILES notation for 8-chloro-3-methyl-1H-isothiochromen-4-one?
The canonical SMILES for 8-chloro-3-methyl-1H-isothiochromen-4-one is CC1SCc2c(Cl)cccc2C1=O.
What is the InChIKey of 8-chloro-3-methyl-1H-isothiochromen-4-one?
The InChIKey is YWSSSXIXIPEFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6H,5H2,1H3.
What are the key properties of 8-chloro-3-methyl-1H-isothiochromen-4-one?
8-chloro-3-methyl-1H-isothiochromen-4-one has a molecular weight of 212.70 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82887834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).