4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid

C11H12O3S — CID 87277045

IUPAC4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
SMILESCCOC(=O)c1ccc(C(=O)S)c(C)c1
InChIInChI=1S/C11H12O3S/c1-3-14-10(12)8-4-5-9(11(13)15)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyXFXBLDMHKFZQAX-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.24
Rot. Bonds3

About 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid

4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid (PubChem CID 87277045) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
PubChem CID87277045
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
SMILESCCOC(=O)c1ccc(C(=O)S)c(C)c1
InChIInChI=1S/C11H12O3S/c1-3-14-10(12)8-4-5-9(11(13)15)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyXFXBLDMHKFZQAX-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid?
The IUPAC name of 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid (CID 87277045) is 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid?
The canonical SMILES for 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid is CCOC(=O)c1ccc(C(=O)S)c(C)c1.
What is the InChIKey of 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid?
The InChIKey is XFXBLDMHKFZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-14-10(12)8-4-5-9(11(13)15)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,15).
What are the key properties of 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid?
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid has a molecular weight of 224.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 87277045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).