methyl 1-methylthiopyran-2-carboxylate

C8H10O2S — CID 134924244

IUPACmethyl 1-methylthiopyran-2-carboxylate
SMILESCOC(=O)C1=CC=CC=S1C
InChIInChI=1S/C8H10O2S/c1-10-8(9)7-5-3-4-6-11(7)2/h3-6H,1-2H3
InChIKeyAYIPBMMECXZKDG-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.31
Rot. Bonds1

About methyl 1-methylthiopyran-2-carboxylate

methyl 1-methylthiopyran-2-carboxylate (PubChem CID 134924244) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl 1-methylthiopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylthiopyran-2-carboxylate
PubChem CID134924244
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl 1-methylthiopyran-2-carboxylate
SMILESCOC(=O)C1=CC=CC=S1C
InChIInChI=1S/C8H10O2S/c1-10-8(9)7-5-3-4-6-11(7)2/h3-6H,1-2H3
InChIKeyAYIPBMMECXZKDG-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Bohlmann K4211
CID 5458644
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
methyl (2Z,4E)-5-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 92339750
6-(4-Methylsulfanylpenta-1,2,3-trienyl)pyran-2-one
CID 101415107
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 101417343
methyl (2E,4Z)-4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 101417344
Methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 162997947
Thiopyran-3-carboxylic acid ethyl ester
CID 129705829
Methyl 2-methylthio 2,4-pentadienoate
CID 13813235
methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
CID 15273181
(E)-(4-Methoxy-4-oxobut-2-en-1-yl)dimethylsulfonium bromide
CID 24866910

Frequently Asked Questions

What is the IUPAC name of methyl 1-methylthiopyran-2-carboxylate?
The IUPAC name of methyl 1-methylthiopyran-2-carboxylate (CID 134924244) is methyl 1-methylthiopyran-2-carboxylate.
What is the SMILES notation for methyl 1-methylthiopyran-2-carboxylate?
The canonical SMILES for methyl 1-methylthiopyran-2-carboxylate is COC(=O)C1=CC=CC=S1C.
What is the InChIKey of methyl 1-methylthiopyran-2-carboxylate?
The InChIKey is AYIPBMMECXZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-10-8(9)7-5-3-4-6-11(7)2/h3-6H,1-2H3.
What are the key properties of methyl 1-methylthiopyran-2-carboxylate?
methyl 1-methylthiopyran-2-carboxylate has a molecular weight of 170.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylthiopyran-2-carboxylate is sourced from PubChem (CID 134924244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).