7-ethylsulfanylchromen-2-one

C11H10O2S — CID 177163934

IUPAC7-ethylsulfanylchromen-2-one
SMILESCCSc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H10O2S/c1-2-14-9-5-3-8-4-6-11(12)13-10(8)7-9/h3-7H,2H2,1H3
InChIKeyXUPNHTGNZVIBEW-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.90
Rot. Bonds2

About 7-ethylsulfanylchromen-2-one

7-ethylsulfanylchromen-2-one (PubChem CID 177163934) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 7-ethylsulfanylchromen-2-one.

Molecular Properties

Compound Name7-ethylsulfanylchromen-2-one
PubChem CID177163934
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name7-ethylsulfanylchromen-2-one
SMILESCCSc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H10O2S/c1-2-14-9-5-3-8-4-6-11(12)13-10(8)7-9/h3-7H,2H2,1H3
InChIKeyXUPNHTGNZVIBEW-UHFFFAOYSA-N
XLogP2.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-diethylchromen-2-one
CID 90255356
7-[ethyl(methyl)amino]chromen-2-one
CID 154538334
7-aminochromen-2-one;ethane
CID 166456004
7-aminochromen-2-one;ethoxyethane
CID 174580965
7-(diethoxyamino)chromen-2-one
CID 141287948
7-(diethylamino)chromen-2-one;formonitrile
CID 134347975
7-(4-methylphenyl)chromen-2-one
CID 50994676
7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
CID 54134481
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-sulfanylchromen-2-one;hydrobromide
CID 173228168
3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
CID 141358173
7-(1-hydroperoxyethyl)chromen-2-one
CID 177070769

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanylchromen-2-one?
The IUPAC name of 7-ethylsulfanylchromen-2-one (CID 177163934) is 7-ethylsulfanylchromen-2-one.
What is the SMILES notation for 7-ethylsulfanylchromen-2-one?
The canonical SMILES for 7-ethylsulfanylchromen-2-one is CCSc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-ethylsulfanylchromen-2-one?
The InChIKey is XUPNHTGNZVIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-2-14-9-5-3-8-4-6-11(12)13-10(8)7-9/h3-7H,2H2,1H3.
What are the key properties of 7-ethylsulfanylchromen-2-one?
7-ethylsulfanylchromen-2-one has a molecular weight of 206.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanylchromen-2-one is sourced from PubChem (CID 177163934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).