6-chloro-2-oxochromene-3-carbothioamide

C10H6ClNO2S — CID 783517

IUPAC6-chloro-2-oxochromene-3-carbothioamide
SMILESNC(=S)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C10H6ClNO2S/c11-6-1-2-8-5(3-6)4-7(9(12)15)10(13)14-8/h1-4H,(H2,12,15)
InChIKeyOTEGYNLPBREDIV-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.08
Rot. Bonds1

About 6-chloro-2-oxochromene-3-carbothioamide

6-chloro-2-oxochromene-3-carbothioamide (PubChem CID 783517) has the molecular formula C10H6ClNO2S and a molecular weight of 239.68 g/mol. Its IUPAC name is 6-chloro-2-oxochromene-3-carbothioamide.

Molecular Properties

Compound Name6-chloro-2-oxochromene-3-carbothioamide
PubChem CID783517
Molecular FormulaC10H6ClNO2S
Molecular Weight239.68 g/mol
Exact Mass238.98
IUPAC Name6-chloro-2-oxochromene-3-carbothioamide
SMILESNC(=S)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C10H6ClNO2S/c11-6-1-2-8-5(3-6)4-7(9(12)15)10(13)14-8/h1-4H,(H2,12,15)
InChIKeyOTEGYNLPBREDIV-UHFFFAOYSA-N
XLogP2.08
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxochromene-3-carbothioamide?
The IUPAC name of 6-chloro-2-oxochromene-3-carbothioamide (CID 783517) is 6-chloro-2-oxochromene-3-carbothioamide.
What is the SMILES notation for 6-chloro-2-oxochromene-3-carbothioamide?
The canonical SMILES for 6-chloro-2-oxochromene-3-carbothioamide is NC(=S)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-2-oxochromene-3-carbothioamide?
The InChIKey is OTEGYNLPBREDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2S/c11-6-1-2-8-5(3-6)4-7(9(12)15)10(13)14-8/h1-4H,(H2,12,15).
What are the key properties of 6-chloro-2-oxochromene-3-carbothioamide?
6-chloro-2-oxochromene-3-carbothioamide has a molecular weight of 239.68 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxochromene-3-carbothioamide is sourced from PubChem (CID 783517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).