methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate

C9H8O2S — CID 54431105

IUPACmethyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C)s1
InChIInChI=1S/C9H8O2S/c1-7-3-4-8(12-7)5-6-9(10)11-2/h3-4H,1-2H3
InChIKeyWHNUBVYWDBNSHB-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.58
Rot. Bonds

About methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate

methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate (PubChem CID 54431105) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
PubChem CID54431105
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Namemethyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C)s1
InChIInChI=1S/C9H8O2S/c1-7-3-4-8(12-7)5-6-9(10)11-2/h3-4H,1-2H3
InChIKeyWHNUBVYWDBNSHB-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate (CID 54431105) is methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate is COC(=O)C#Cc1ccc(C)s1.
What is the InChIKey of methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate?
The InChIKey is WHNUBVYWDBNSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7-3-4-8(12-7)5-6-9(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate?
methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate has a molecular weight of 180.23 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate is sourced from PubChem (CID 54431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).