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

C7H10O3S — CID 540125

IUPACmethyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCS1
InChIInChI=1S/C7H10O3S/c1-5-6(7(8)9-2)11-4-3-10-5/h3-4H2,1-2H3
InChIKeyWBXUJOBNOPPTTM-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.15
Rot. Bonds1

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

methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 540125) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID540125
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namemethyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCS1
InChIInChI=1S/C7H10O3S/c1-5-6(7(8)9-2)11-4-3-10-5/h3-4H2,1-2H3
InChIKeyWBXUJOBNOPPTTM-UHFFFAOYSA-N
XLogP1.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.15
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-oxathiine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 540125) is methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate is COC(=O)C1=C(C)OCCS1.
What is the InChIKey of methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is WBXUJOBNOPPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/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-oxathiine-5-carboxylate?
methyl 6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 174.22 g/mol, XLogP of 1.15, 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-oxathiine-5-carboxylate is sourced from PubChem (CID 540125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).