diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate

C13H16O4S — CID 21433203

IUPACdiethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(C)c(S)c1C(=O)OCC
InChIInChI=1S/C13H16O4S/c1-4-16-12(14)9-7-6-8(3)11(18)10(9)13(15)17-5-2/h6-7,18H,4-5H2,1-3H3
InChIKeyXITVDINUCSZRNW-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.64
Rot. Bonds4

About diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate

diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate (PubChem CID 21433203) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
PubChem CID21433203
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namediethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(C)c(S)c1C(=O)OCC
InChIInChI=1S/C13H16O4S/c1-4-16-12(14)9-7-6-8(3)11(18)10(9)13(15)17-5-2/h6-7,18H,4-5H2,1-3H3
InChIKeyXITVDINUCSZRNW-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2,6-dimethylbenzoate
CID 520807
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate (CID 21433203) is diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate is CCOC(=O)c1ccc(C)c(S)c1C(=O)OCC.
What is the InChIKey of diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate?
The InChIKey is XITVDINUCSZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-16-12(14)9-7-6-8(3)11(18)10(9)13(15)17-5-2/h6-7,18H,4-5H2,1-3H3.
What are the key properties of diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate?
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate has a molecular weight of 268.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 21433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).