4-(2-hydroxyethylsulfanyl)chromen-2-one

C11H10O3S — CID 119082990

IUPAC4-(2-hydroxyethylsulfanyl)chromen-2-one
SMILESO=c1cc(SCCO)c2ccccc2o1
InChIInChI=1S/C11H10O3S/c12-5-6-15-10-7-11(13)14-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2
InChIKeyPTISNKAUVXGLCI-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.88
Rot. Bonds3

About 4-(2-hydroxyethylsulfanyl)chromen-2-one

4-(2-hydroxyethylsulfanyl)chromen-2-one (PubChem CID 119082990) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)chromen-2-one
PubChem CID119082990
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name4-(2-hydroxyethylsulfanyl)chromen-2-one
SMILESO=c1cc(SCCO)c2ccccc2o1
InChIInChI=1S/C11H10O3S/c12-5-6-15-10-7-11(13)14-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2
InChIKeyPTISNKAUVXGLCI-UHFFFAOYSA-N
XLogP1.88
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.88
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

4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
CID 12995365
S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
CID 164525487
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
2-(1-benzofuran-3-ylsulfanyl)ethanol
CID 116852716
4-(1,2-dihydroxyethyl)chromen-2-one
CID 175926732
4-(4,5-dihydroxy-2-methylphenyl)sulfanylchromen-2-one
CID 25128694
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate
CID 167114746
4-prop-2-enylchromen-2-one
CID 87576645
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)chromen-2-one?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)chromen-2-one (CID 119082990) is 4-(2-hydroxyethylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)chromen-2-one?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)chromen-2-one is O=c1cc(SCCO)c2ccccc2o1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)chromen-2-one?
The InChIKey is PTISNKAUVXGLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-5-6-15-10-7-11(13)14-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6H2.
What are the key properties of 4-(2-hydroxyethylsulfanyl)chromen-2-one?
4-(2-hydroxyethylsulfanyl)chromen-2-one has a molecular weight of 222.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)chromen-2-one is sourced from PubChem (CID 119082990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).