7-chloro-1-sulfanyl-2H-isoquinolin-3-one

C9H6ClNOS — CID 59142879

IUPAC7-chloro-1-sulfanyl-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(Cl)cc2c(S)[nH]1
InChIInChI=1S/C9H6ClNOS/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-4H,(H2,11,12,13)
InChIKeyYKJCJCBAUCFWCM-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.47
Rot. Bonds

About 7-chloro-1-sulfanyl-2H-isoquinolin-3-one

7-chloro-1-sulfanyl-2H-isoquinolin-3-one (PubChem CID 59142879) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 7-chloro-1-sulfanyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-chloro-1-sulfanyl-2H-isoquinolin-3-one
PubChem CID59142879
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name7-chloro-1-sulfanyl-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(Cl)cc2c(S)[nH]1
InChIInChI=1S/C9H6ClNOS/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-4H,(H2,11,12,13)
InChIKeyYKJCJCBAUCFWCM-UHFFFAOYSA-N
XLogP2.47
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-sulfanyl-2H-isoquinolin-3-one?
The IUPAC name of 7-chloro-1-sulfanyl-2H-isoquinolin-3-one (CID 59142879) is 7-chloro-1-sulfanyl-2H-isoquinolin-3-one.
What is the SMILES notation for 7-chloro-1-sulfanyl-2H-isoquinolin-3-one?
The canonical SMILES for 7-chloro-1-sulfanyl-2H-isoquinolin-3-one is O=c1cc2ccc(Cl)cc2c(S)[nH]1.
What is the InChIKey of 7-chloro-1-sulfanyl-2H-isoquinolin-3-one?
The InChIKey is YKJCJCBAUCFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-4H,(H2,11,12,13).
What are the key properties of 7-chloro-1-sulfanyl-2H-isoquinolin-3-one?
7-chloro-1-sulfanyl-2H-isoquinolin-3-one has a molecular weight of 211.67 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-sulfanyl-2H-isoquinolin-3-one is sourced from PubChem (CID 59142879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).