3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one

C12H14O4S — CID 67298695

IUPAC3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one
SMILESCSc1ccc2c(c1)OCC(CO)(CO)C2=O
InChIInChI=1S/C12H14O4S/c1-17-8-2-3-9-10(4-8)16-7-12(5-13,6-14)11(9)15/h2-4,13-14H,5-7H2,1H3
InChIKeySPSZFRXQGDHNFM-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.95
Rot. Bonds3

About 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one

3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one (PubChem CID 67298695) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one
PubChem CID67298695
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one
SMILESCSc1ccc2c(c1)OCC(CO)(CO)C2=O
InChIInChI=1S/C12H14O4S/c1-17-8-2-3-9-10(4-8)16-7-12(5-13,6-14)11(9)15/h2-4,13-14H,5-7H2,1H3
InChIKeySPSZFRXQGDHNFM-UHFFFAOYSA-N
XLogP0.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one?
The IUPAC name of 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one (CID 67298695) is 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one.
What is the SMILES notation for 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one?
The canonical SMILES for 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one is CSc1ccc2c(c1)OCC(CO)(CO)C2=O.
What is the InChIKey of 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one?
The InChIKey is SPSZFRXQGDHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17-8-2-3-9-10(4-8)16-7-12(5-13,6-14)11(9)15/h2-4,13-14H,5-7H2,1H3.
What are the key properties of 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one?
3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one has a molecular weight of 254.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one is sourced from PubChem (CID 67298695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).