7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one

C15H16O4S — CID 142894149

IUPAC7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC3CC(O)CCS3)ccc12
InChIInChI=1S/C15H16O4S/c1-9-6-14(17)19-13-8-11(2-3-12(9)13)18-15-7-10(16)4-5-20-15/h2-3,6,8,10,15-16H,4-5,7H2,1H3
InChIKeyHKIOPNBVOVDWCF-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.69
Rot. Bonds2

About 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one

7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one (PubChem CID 142894149) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
PubChem CID142894149
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC3CC(O)CCS3)ccc12
InChIInChI=1S/C15H16O4S/c1-9-6-14(17)19-13-8-11(2-3-12(9)13)18-15-7-10(16)4-5-20-15/h2-3,6,8,10,15-16H,4-5,7H2,1H3
InChIKeyHKIOPNBVOVDWCF-UHFFFAOYSA-N
XLogP2.69
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
CID 10708344
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
CID 43292403
7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963
(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
CID 75459738

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one?
The IUPAC name of 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one (CID 142894149) is 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one?
The canonical SMILES for 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OC3CC(O)CCS3)ccc12.
What is the InChIKey of 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one?
The InChIKey is HKIOPNBVOVDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-9-6-14(17)19-13-8-11(2-3-12(9)13)18-15-7-10(16)4-5-20-15/h2-3,6,8,10,15-16H,4-5,7H2,1H3.
What are the key properties of 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one?
7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one has a molecular weight of 292.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one is sourced from PubChem (CID 142894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).