4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one

C15H18O4S — CID 97069657

IUPAC4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSC[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H18O4S/c1-9-3-13-11(7-20-8-12(17)6-16)5-15(18)19-14(13)4-10(9)2/h3-5,12,16-17H,6-8H2,1-2H3/t12-/m1/s1
InChIKeyGNCWQZRDVJEEPX-GFCCVEGCSA-N
MW294.37 g/mol
LogP2.00
Rot. Bonds5

About 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 97069657) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID97069657
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSC[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H18O4S/c1-9-3-13-11(7-20-8-12(17)6-16)5-15(18)19-14(13)4-10(9)2/h3-5,12,16-17H,6-8H2,1-2H3/t12-/m1/s1
InChIKeyGNCWQZRDVJEEPX-GFCCVEGCSA-N
XLogP2.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 96568410
6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
CID 78845564
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 84603468
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
CID 8776334
6,7-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)chromen-2-one
CID 7785053
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 97069657) is 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSC[C@H](O)CO)c2cc1C.
What is the InChIKey of 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is GNCWQZRDVJEEPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18O4S/c1-9-3-13-11(7-20-8-12(17)6-16)5-15(18)19-14(13)4-10(9)2/h3-5,12,16-17H,6-8H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 294.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 97069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).