methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate

C11H12O2S2 — CID 18432367

IUPACmethyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)SCCS2
InChIInChI=1S/C11H12O2S2/c1-7-8(11(12)13-2)3-4-9-10(7)15-6-5-14-9/h3-4H,5-6H2,1-2H3
InChIKeyIOOXTOMDWAMXKM-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.98
Rot. Bonds1

About methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate

methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate (PubChem CID 18432367) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate
PubChem CID18432367
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Namemethyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)SCCS2
InChIInChI=1S/C11H12O2S2/c1-7-8(11(12)13-2)3-4-9-10(7)15-6-5-14-9/h3-4H,5-6H2,1-2H3
InChIKeyIOOXTOMDWAMXKM-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methoxy-8-methyl-4-oxo-2,3-dihydrothiochromene-7-carboxylate
CID 140987824
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 4-methyl-1-oxo-2,3-dihydroindene-5-carboxylate
CID 20687962
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate?
The IUPAC name of methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate (CID 18432367) is methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate is COC(=O)c1ccc2c(c1C)SCCS2.
What is the InChIKey of methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate?
The InChIKey is IOOXTOMDWAMXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-7-8(11(12)13-2)3-4-9-10(7)15-6-5-14-9/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate?
methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate is sourced from PubChem (CID 18432367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).