(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate

C16H16O5S — CID 158068015

IUPAC(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
SMILESCCC(=O)C(C)CSC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H16O5S/c1-3-13(17)10(2)9-22-16(19)20-12-6-4-11-5-7-15(18)21-14(11)8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyRHEZSKXOZXQHJM-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.64
Rot. Bonds5

About (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate

(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate (PubChem CID 158068015) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
PubChem CID158068015
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
SMILESCCC(=O)C(C)CSC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H16O5S/c1-3-13(17)10(2)9-22-16(19)20-12-6-4-11-5-7-15(18)21-14(11)8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyRHEZSKXOZXQHJM-UHFFFAOYSA-N
XLogP3.64
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate 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

(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
(2-oxochromen-7-yl) butanoate
CID 781717
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
CID 101085580
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
7-(5-methylhexan-3-yloxy)chromen-2-one
CID 71536672
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate?
The IUPAC name of (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate (CID 158068015) is (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate.
What is the SMILES notation for (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate?
The canonical SMILES for (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate is CCC(=O)C(C)CSC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate?
The InChIKey is RHEZSKXOZXQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-3-13(17)10(2)9-22-16(19)20-12-6-4-11-5-7-15(18)21-14(11)8-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate?
(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate has a molecular weight of 320.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate is sourced from PubChem (CID 158068015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).