7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one

C14H14O4S — CID 101379985

IUPAC7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
SMILESCC(=O)CCSCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H14O4S/c1-9(15)4-5-19-8-10-6-14(17)18-13-7-11(16)2-3-12(10)13/h2-3,6-7,16H,4-5,8H2,1H3
InChIKeyVYASAVMLLIGLRD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.71
Rot. Bonds5

About 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one

7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one (PubChem CID 101379985) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
PubChem CID101379985
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
SMILESCC(=O)CCSCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H14O4S/c1-9(15)4-5-19-8-10-6-14(17)18-13-7-11(16)2-3-12(10)13/h2-3,6-7,16H,4-5,8H2,1H3
InChIKeyVYASAVMLLIGLRD-UHFFFAOYSA-N
XLogP2.71
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
7-hydroxy-4-octylchromen-2-one
CID 139771377
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one (CID 101379985) is 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one is CC(=O)CCSCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one?
The InChIKey is VYASAVMLLIGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9(15)4-5-19-8-10-6-14(17)18-13-7-11(16)2-3-12(10)13/h2-3,6-7,16H,4-5,8H2,1H3.
What are the key properties of 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one?
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 101379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).