3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one

C14H12O3S — CID 11747339

IUPAC3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
SMILESCc1ccc2sc3c(CO)c(C)oc3c(=O)c2c1
InChIInChI=1S/C14H12O3S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5,15H,6H2,1-2H3
InChIKeyFXMCJBQWOJUAJJ-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.12
Rot. Bonds1

About 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one

3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one (PubChem CID 11747339) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
PubChem CID11747339
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
SMILESCc1ccc2sc3c(CO)c(C)oc3c(=O)c2c1
InChIInChI=1S/C14H12O3S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5,15H,6H2,1-2H3
InChIKeyFXMCJBQWOJUAJJ-UHFFFAOYSA-N
XLogP3.12
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The IUPAC name of 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one (CID 11747339) is 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one.
What is the SMILES notation for 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The canonical SMILES for 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one is Cc1ccc2sc3c(CO)c(C)oc3c(=O)c2c1.
What is the InChIKey of 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
The InChIKey is FXMCJBQWOJUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-7-3-4-11-9(5-7)12(16)13-14(18-11)10(6-15)8(2)17-13/h3-5,15H,6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one?
3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one has a molecular weight of 260.31 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one is sourced from PubChem (CID 11747339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).