4-(1-methylimidazol-2-yl)sulfanylchromen-2-one

C13H10N2O2S — CID 15942976

IUPAC4-(1-methylimidazol-2-yl)sulfanylchromen-2-one
SMILESCn1ccnc1Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C13H10N2O2S/c1-15-7-6-14-13(15)18-11-8-12(16)17-10-5-3-2-4-9(10)11/h2-8H,1H3
InChIKeyOXAZIKBJWOGIOS-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.68
Rot. Bonds2

About 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one

4-(1-methylimidazol-2-yl)sulfanylchromen-2-one (PubChem CID 15942976) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanylchromen-2-one
PubChem CID15942976
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name4-(1-methylimidazol-2-yl)sulfanylchromen-2-one
SMILESCn1ccnc1Sc1cc(=O)oc2ccccc12
InChIInChI=1S/C13H10N2O2S/c1-15-7-6-14-13(15)18-11-8-12(16)17-10-5-3-2-4-9(10)11/h2-8H,1H3
InChIKeyOXAZIKBJWOGIOS-UHFFFAOYSA-N
XLogP2.68
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one (CID 15942976) is 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one is Cn1ccnc1Sc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one?
The InChIKey is OXAZIKBJWOGIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-15-7-6-14-13(15)18-11-8-12(16)17-10-5-3-2-4-9(10)11/h2-8H,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one?
4-(1-methylimidazol-2-yl)sulfanylchromen-2-one has a molecular weight of 258.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanylchromen-2-one is sourced from PubChem (CID 15942976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).