[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate

C18H14O4S — CID 12701701

IUPAC[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Sc3cccc(C)c3)c(=O)oc2c1
InChIInChI=1S/C18H14O4S/c1-11-4-3-5-15(8-11)23-17-9-13-6-7-14(21-12(2)19)10-16(13)22-18(17)20/h3-10H,1-2H3
InChIKeyFSVTZLGDMNEMNZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.18
Rot. Bonds3

About [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate

[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate (PubChem CID 12701701) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
PubChem CID12701701
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Sc3cccc(C)c3)c(=O)oc2c1
InChIInChI=1S/C18H14O4S/c1-11-4-3-5-15(8-11)23-17-9-13-6-7-14(21-12(2)19)10-16(13)22-18(17)20/h3-10H,1-2H3
InChIKeyFSVTZLGDMNEMNZ-UHFFFAOYSA-N
XLogP4.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3-methylphenyl)sulfanylchromen-2-one
CID 12701704
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
CID 12701710
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
[3-[(2-methoxybenzoyl)amino]-2-oxochromen-7-yl] acetate
CID 15993112
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
CID 132583696
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate (CID 12701701) is [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2cc(Sc3cccc(C)c3)c(=O)oc2c1.
What is the InChIKey of [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate?
The InChIKey is FSVTZLGDMNEMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-11-4-3-5-15(8-11)23-17-9-13-6-7-14(21-12(2)19)10-16(13)22-18(17)20/h3-10H,1-2H3.
What are the key properties of [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate?
[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate has a molecular weight of 326.37 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 12701701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).