1-methylsulfanylpropan-2-yl 4-acetylbenzoate

C13H16O3S — CID 75484511

IUPAC1-methylsulfanylpropan-2-yl 4-acetylbenzoate
SMILESCSCC(C)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O3S/c1-9(8-17-3)16-13(15)12-6-4-11(5-7-12)10(2)14/h4-7,9H,8H2,1-3H3
InChIKeyQBNFSUWNSSIZOQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.80
Rot. Bonds5

About 1-methylsulfanylpropan-2-yl 4-acetylbenzoate

1-methylsulfanylpropan-2-yl 4-acetylbenzoate (PubChem CID 75484511) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-methylsulfanylpropan-2-yl 4-acetylbenzoate.

Molecular Properties

Compound Name1-methylsulfanylpropan-2-yl 4-acetylbenzoate
PubChem CID75484511
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-methylsulfanylpropan-2-yl 4-acetylbenzoate
SMILESCSCC(C)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O3S/c1-9(8-17-3)16-13(15)12-6-4-11(5-7-12)10(2)14/h4-7,9H,8H2,1-3H3
InChIKeyQBNFSUWNSSIZOQ-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfanylpropan-2-yl 4-acetylbenzoate 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

propan-2-yl 4-acetylbenzoate
CID 10878303
pentan-3-yl 4-acetylbenzoate
CID 90396441
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one
CID 59503444
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
4-[4-(4-acetylphenyl)phenyl]butan-2-yl acetate
CID 21468304
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpropan-2-yl 4-acetylbenzoate?
The IUPAC name of 1-methylsulfanylpropan-2-yl 4-acetylbenzoate (CID 75484511) is 1-methylsulfanylpropan-2-yl 4-acetylbenzoate.
What is the SMILES notation for 1-methylsulfanylpropan-2-yl 4-acetylbenzoate?
The canonical SMILES for 1-methylsulfanylpropan-2-yl 4-acetylbenzoate is CSCC(C)OC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-methylsulfanylpropan-2-yl 4-acetylbenzoate?
The InChIKey is QBNFSUWNSSIZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(8-17-3)16-13(15)12-6-4-11(5-7-12)10(2)14/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-methylsulfanylpropan-2-yl 4-acetylbenzoate?
1-methylsulfanylpropan-2-yl 4-acetylbenzoate has a molecular weight of 252.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpropan-2-yl 4-acetylbenzoate is sourced from PubChem (CID 75484511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).