3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one

C16H9ClO2S — CID 118716758

IUPAC3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2c1ccc1c3ccccc3sc12
InChIInChI=1S/C16H9ClO2S/c1-8-9-6-7-11-10-4-2-3-5-12(10)20-15(11)14(9)19-16(18)13(8)17/h2-7H,1H3
InChIKeyLUZUSJUJVZWYRF-UHFFFAOYSA-N
MW300.77 g/mol
LogP5.12
Rot. Bonds

About 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one

3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one (PubChem CID 118716758) has the molecular formula C16H9ClO2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one.

Molecular Properties

Compound Name3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one
PubChem CID118716758
Molecular FormulaC16H9ClO2S
Molecular Weight300.77 g/mol
Exact Mass300.00
IUPAC Name3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2c1ccc1c3ccccc3sc12
InChIInChI=1S/C16H9ClO2S/c1-8-9-6-7-11-10-4-2-3-5-12(10)20-15(11)14(9)19-16(18)13(8)17/h2-7H,1H3
InChIKeyLUZUSJUJVZWYRF-UHFFFAOYSA-N
XLogP5.12
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.77
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one?
The IUPAC name of 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one (CID 118716758) is 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one.
What is the SMILES notation for 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one?
The canonical SMILES for 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one is Cc1c(Cl)c(=O)oc2c1ccc1c3ccccc3sc12.
What is the InChIKey of 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one?
The InChIKey is LUZUSJUJVZWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO2S/c1-8-9-6-7-11-10-4-2-3-5-12(10)20-15(11)14(9)19-16(18)13(8)17/h2-7H,1H3.
What are the key properties of 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one?
3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one has a molecular weight of 300.77 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-[1]benzothiolo[3,2-h]chromen-2-one is sourced from PubChem (CID 118716758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).