2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid

C13H16O4S — CID 15132860

IUPAC2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
SMILESCCCOC(=O)c1c(SC)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O4S/c1-4-7-17-13(16)11-8(2)9(12(14)15)5-6-10(11)18-3/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyHDKUFKLZQLGHMY-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.98
Rot. Bonds5

About 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid

2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid (PubChem CID 15132860) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
PubChem CID15132860
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
SMILESCCCOC(=O)c1c(SC)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O4S/c1-4-7-17-13(16)11-8(2)9(12(14)15)5-6-10(11)18-3/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyHDKUFKLZQLGHMY-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid 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

propyl 2-amino-3-methyl-6-methylsulfanylbenzoate
CID 103996560
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid
CID 15132836
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
propyl 2-fluoro-6-methylbenzoate
CID 135122544
2,3-dimethylterephthalic acid
CID 158313107
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid?
The IUPAC name of 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid (CID 15132860) is 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid?
The canonical SMILES for 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid is CCCOC(=O)c1c(SC)ccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid?
The InChIKey is HDKUFKLZQLGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-7-17-13(16)11-8(2)9(12(14)15)5-6-10(11)18-3/h5-6H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid?
2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid is sourced from PubChem (CID 15132860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).