7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one

C14H15BrO3S — CID 66104458

IUPAC7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
SMILESCC(CO)CSCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H15BrO3S/c1-9(6-16)7-19-8-10-4-14(17)18-13-5-11(15)2-3-12(10)13/h2-5,9,16H,6-8H2,1H3
InChIKeyKDQPUUMZEFFGRG-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.42
Rot. Bonds5

About 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one

7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one (PubChem CID 66104458) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
PubChem CID66104458
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
SMILESCC(CO)CSCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H15BrO3S/c1-9(6-16)7-19-8-10-4-14(17)18-13-5-11(15)2-3-12(10)13/h2-5,9,16H,6-8H2,1H3
InChIKeyKDQPUUMZEFFGRG-UHFFFAOYSA-N
XLogP3.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.42
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-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
7-bromo-4-pentylchromen-2-one
CID 87859021
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
CID 79790711
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one (CID 66104458) is 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one is CC(CO)CSCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one?
The InChIKey is KDQPUUMZEFFGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-9(6-16)7-19-8-10-4-14(17)18-13-5-11(15)2-3-12(10)13/h2-5,9,16H,6-8H2,1H3.
What are the key properties of 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one has a molecular weight of 343.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 66104458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).