3-(2-aminoethylsulfanyl)chromen-2-one

C11H11NO2S — CID 134066932

IUPAC3-(2-aminoethylsulfanyl)chromen-2-one
SMILESNCCSc1cc2ccccc2oc1=O
InChIInChI=1S/C11H11NO2S/c12-5-6-15-10-7-8-3-1-2-4-9(8)14-11(10)13/h1-4,7H,5-6,12H2
InChIKeyKTJFAQLWKQAVHK-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.84
Rot. Bonds3

About 3-(2-aminoethylsulfanyl)chromen-2-one

3-(2-aminoethylsulfanyl)chromen-2-one (PubChem CID 134066932) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)chromen-2-one
PubChem CID134066932
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(2-aminoethylsulfanyl)chromen-2-one
SMILESNCCSc1cc2ccccc2oc1=O
InChIInChI=1S/C11H11NO2S/c12-5-6-15-10-7-8-3-1-2-4-9(8)14-11(10)13/h1-4,7H,5-6,12H2
InChIKeyKTJFAQLWKQAVHK-UHFFFAOYSA-N
XLogP1.84
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one
CID 134066933
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-(hydroxymethyl)chromen-2-one
CID 22921481
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 134065400
3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one
CID 134065334
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
3-(2,2-diiodoethoxy)chromen-2-one
CID 54237497
3-trimethylsilylchromen-2-one
CID 71378789
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
(2-oxochromen-3-yl)-triphenylphosphanium
CID 45155780

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)chromen-2-one?
The IUPAC name of 3-(2-aminoethylsulfanyl)chromen-2-one (CID 134066932) is 3-(2-aminoethylsulfanyl)chromen-2-one.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)chromen-2-one?
The canonical SMILES for 3-(2-aminoethylsulfanyl)chromen-2-one is NCCSc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)chromen-2-one?
The InChIKey is KTJFAQLWKQAVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c12-5-6-15-10-7-8-3-1-2-4-9(8)14-11(10)13/h1-4,7H,5-6,12H2.
What are the key properties of 3-(2-aminoethylsulfanyl)chromen-2-one?
3-(2-aminoethylsulfanyl)chromen-2-one has a molecular weight of 221.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)chromen-2-one is sourced from PubChem (CID 134066932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).