2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile

C12H11NO3S — CID 21435207

IUPAC2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile
SMILESCOc1cc(O)c2c(c1)SC(CC#N)CC2=O
InChIInChI=1S/C12H11NO3S/c1-16-7-4-9(14)12-10(15)6-8(2-3-13)17-11(12)5-7/h4-5,8,14H,2,6H2,1H3
InChIKeyOPEZOGWCPVYTJV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.36
Rot. Bonds2

About 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile

2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile (PubChem CID 21435207) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile
PubChem CID21435207
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile
SMILESCOc1cc(O)c2c(c1)SC(CC#N)CC2=O
InChIInChI=1S/C12H11NO3S/c1-16-7-4-9(14)12-10(15)6-8(2-3-13)17-11(12)5-7/h4-5,8,14H,2,6H2,1H3
InChIKeyOPEZOGWCPVYTJV-UHFFFAOYSA-N
XLogP2.36
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile?
The IUPAC name of 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile (CID 21435207) is 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile is COc1cc(O)c2c(c1)SC(CC#N)CC2=O.
What is the InChIKey of 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile?
The InChIKey is OPEZOGWCPVYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-16-7-4-9(14)12-10(15)6-8(2-3-13)17-11(12)5-7/h4-5,8,14H,2,6H2,1H3.
What are the key properties of 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile?
2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile has a molecular weight of 249.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile is sourced from PubChem (CID 21435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).