(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid

C13H16O3S — CID 56990502

IUPAC(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid
SMILESCc1cc2c(cc1SC(=O)O)C(C)(C)CCO2
InChIInChI=1S/C13H16O3S/c1-8-6-10-9(7-11(8)17-12(14)15)13(2,3)4-5-16-10/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyVSRSVWSMUMQZCV-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.83
Rot. Bonds1

About (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid

(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid (PubChem CID 56990502) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid.

Molecular Properties

Compound Name(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid
PubChem CID56990502
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid
SMILESCc1cc2c(cc1SC(=O)O)C(C)(C)CCO2
InChIInChI=1S/C13H16O3S/c1-8-6-10-9(7-11(8)17-12(14)15)13(2,3)4-5-16-10/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyVSRSVWSMUMQZCV-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid?
The IUPAC name of (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid (CID 56990502) is (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid.
What is the SMILES notation for (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid?
The canonical SMILES for (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid is Cc1cc2c(cc1SC(=O)O)C(C)(C)CCO2.
What is the InChIKey of (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid?
The InChIKey is VSRSVWSMUMQZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8-6-10-9(7-11(8)17-12(14)15)13(2,3)4-5-16-10/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid?
(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid has a molecular weight of 252.33 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,7-trimethyl-2,3-dihydrochromen-6-yl)sulfanylformic acid is sourced from PubChem (CID 56990502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).