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

C7H10O2S2 — CID 548118

IUPACmethyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate
SMILESCOC(=O)C1=C(C)SCCS1
InChIInChI=1S/C7H10O2S2/c1-5-6(7(8)9-2)11-4-3-10-5/h3-4H2,1-2H3
InChIKeyXWJLLNTZGDCFCU-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.87
Rot. Bonds1

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

methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate (PubChem CID 548118) has the molecular formula C7H10O2S2 and a molecular weight of 190.29 g/mol. Its IUPAC name is methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate
PubChem CID548118
Molecular FormulaC7H10O2S2
Molecular Weight190.29 g/mol
Exact Mass190.01
IUPAC Namemethyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate
SMILESCOC(=O)C1=C(C)SCCS1
InChIInChI=1S/C7H10O2S2/c1-5-6(7(8)9-2)11-4-3-10-5/h3-4H2,1-2H3
InChIKeyXWJLLNTZGDCFCU-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate (CID 548118) is methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate is COC(=O)C1=C(C)SCCS1.
What is the InChIKey of methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate?
The InChIKey is XWJLLNTZGDCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S2/c1-5-6(7(8)9-2)11-4-3-10-5/h3-4H2,1-2H3.
What are the key properties of methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate?
methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate has a molecular weight of 190.29 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2,3-dihydro-1,4-dithiine-5-carboxylate is sourced from PubChem (CID 548118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).