methyl 1,3-benzodithiole-2-carboxylate

C9H8O2S2 — CID 11020212

IUPACmethyl 1,3-benzodithiole-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2S1
InChIInChI=1S/C9H8O2S2/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3
InChIKeyRJMACWCAOUWTQJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.38
Rot. Bonds1

About methyl 1,3-benzodithiole-2-carboxylate

methyl 1,3-benzodithiole-2-carboxylate (PubChem CID 11020212) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 1,3-benzodithiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-benzodithiole-2-carboxylate
PubChem CID11020212
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Namemethyl 1,3-benzodithiole-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2S1
InChIInChI=1S/C9H8O2S2/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3
InChIKeyRJMACWCAOUWTQJ-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
CID 131582271
methyl (2R)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 8564769
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate
CID 134916116
methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
CID 138563831
methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
CID 92529269
methyl 3-phenylthiirane-2-carboxylate
CID 175667844
methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 79835980
methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate
CID 88654208
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-benzodithiole-2-carboxylate?
The IUPAC name of methyl 1,3-benzodithiole-2-carboxylate (CID 11020212) is methyl 1,3-benzodithiole-2-carboxylate.
What is the SMILES notation for methyl 1,3-benzodithiole-2-carboxylate?
The canonical SMILES for methyl 1,3-benzodithiole-2-carboxylate is COC(=O)C1Sc2ccccc2S1.
What is the InChIKey of methyl 1,3-benzodithiole-2-carboxylate?
The InChIKey is RJMACWCAOUWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3.
What are the key properties of methyl 1,3-benzodithiole-2-carboxylate?
methyl 1,3-benzodithiole-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-benzodithiole-2-carboxylate is sourced from PubChem (CID 11020212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).