methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate

C15H18O2S — CID 143083245

IUPACmethyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate
SMILESC#Cc1cc(C2(C(=O)OC)CCCCC2)c(C)s1
InChIInChI=1S/C15H18O2S/c1-4-12-10-13(11(2)18-12)15(14(16)17-3)8-6-5-7-9-15/h1,10H,5-9H2,2-3H3
InChIKeyIGJWULXPEVDGNJ-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.41
Rot. Bonds2

About methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate

methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate (PubChem CID 143083245) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate
PubChem CID143083245
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Namemethyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate
SMILESC#Cc1cc(C2(C(=O)OC)CCCCC2)c(C)s1
InChIInChI=1S/C15H18O2S/c1-4-12-10-13(11(2)18-12)15(14(16)17-3)8-6-5-7-9-15/h1,10H,5-9H2,2-3H3
InChIKeyIGJWULXPEVDGNJ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.41
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 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate (CID 143083245) is methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate is C#Cc1cc(C2(C(=O)OC)CCCCC2)c(C)s1.
What is the InChIKey of methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate?
The InChIKey is IGJWULXPEVDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-4-12-10-13(11(2)18-12)15(14(16)17-3)8-6-5-7-9-15/h1,10H,5-9H2,2-3H3.
What are the key properties of methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate?
methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate has a molecular weight of 262.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethynyl-2-methylthiophen-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 143083245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).