3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one

C16H12ClNO3S — CID 46225006

IUPAC3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESCc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1
InChIInChI=1S/C16H12ClNO3S/c1-9-3-2-4-14(18-9)22-8-12-11-6-5-10(19)7-13(11)21-16(20)15(12)17/h2-7,19H,8H2,1H3
InChIKeyLGVQVMQXMHWBKN-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.15
Rot. Bonds3

About 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one

3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one (PubChem CID 46225006) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
PubChem CID46225006
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one
SMILESCc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1
InChIInChI=1S/C16H12ClNO3S/c1-9-3-2-4-14(18-9)22-8-12-11-6-5-10(19)7-13(11)21-16(20)15(12)17/h2-7,19H,8H2,1H3
InChIKeyLGVQVMQXMHWBKN-UHFFFAOYSA-N
XLogP4.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
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 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one (CID 46225006) is 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one is Cc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1.
What is the InChIKey of 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
The InChIKey is LGVQVMQXMHWBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-9-3-2-4-14(18-9)22-8-12-11-6-5-10(19)7-13(11)21-16(20)15(12)17/h2-7,19H,8H2,1H3.
What are the key properties of 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one?
3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one has a molecular weight of 333.80 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-hydroxy-4-[(6-methyl-2-pyridinyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 46225006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).