[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate

C18H16O3S — CID 151048521

IUPAC[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C(=S)c3ccc(C)cc3)c1)OCC2
InChIInChI=1S/C18H16O3S/c1-11-3-5-13(6-4-11)18(22)16-10-15(21-12(2)19)9-14-7-8-20-17(14)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMDPSRBDKNRPYOV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.62
Rot. Bonds3

About [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate

[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate (PubChem CID 151048521) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate
PubChem CID151048521
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C(=S)c3ccc(C)cc3)c1)OCC2
InChIInChI=1S/C18H16O3S/c1-11-3-5-13(6-4-11)18(22)16-10-15(21-12(2)19)9-14-7-8-20-17(14)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMDPSRBDKNRPYOV-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate 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-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69166433
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylphenyl)ethanone
CID 104544807
(4-methylphenyl) acetate;zinc
CID 159589232
ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate
CID 58847566
3,4-dihydro-1,2-benzodioxin-6-yl acetate
CID 174250034
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
2,3-dihydro-1-benzofuran-7-yl-(2,5-dimethoxyphenyl)methanone
CID 115814359
2,3-dihydro-1-benzofuran-7-yl-(3-methoxy-4-methylphenyl)methanone
CID 115814389
(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate
CID 53322265
(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone
CID 82251660
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873

Frequently Asked Questions

What is the IUPAC name of [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate?
The IUPAC name of [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate (CID 151048521) is [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate?
The canonical SMILES for [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate is CC(=O)Oc1cc2c(c(C(=S)c3ccc(C)cc3)c1)OCC2.
What is the InChIKey of [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate?
The InChIKey is MDPSRBDKNRPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-11-3-5-13(6-4-11)18(22)16-10-15(21-12(2)19)9-14-7-8-20-17(14)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate?
[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate has a molecular weight of 312.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 151048521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).