methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate

C12H12O2S — CID 162855735

IUPACmethyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate
SMILESCOC(=O)CC=CC#Cc1ccc(C)s1
InChIInChI=1S/C12H12O2S/c1-10-8-9-11(15-10)6-4-3-5-7-12(13)14-2/h3,5,8-9H,7H2,1-2H3
InChIKeyYNFTUYMCRKAULE-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.53
Rot. Bonds2

About methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate

methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate (PubChem CID 162855735) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate.

Molecular Properties

Compound Namemethyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate
PubChem CID162855735
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate
SMILESCOC(=O)CC=CC#Cc1ccc(C)s1
InChIInChI=1S/C12H12O2S/c1-10-8-9-11(15-10)6-4-3-5-7-12(13)14-2/h3,5,8-9H,7H2,1-2H3
InChIKeyYNFTUYMCRKAULE-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.53
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 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate?
The IUPAC name of methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate (CID 162855735) is methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate.
What is the SMILES notation for methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate?
The canonical SMILES for methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate is COC(=O)CC=CC#Cc1ccc(C)s1.
What is the InChIKey of methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate?
The InChIKey is YNFTUYMCRKAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-10-8-9-11(15-10)6-4-3-5-7-12(13)14-2/h3,5,8-9H,7H2,1-2H3.
What are the key properties of methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate?
methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate has a molecular weight of 220.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-methylthiophen-2-yl)hex-3-en-5-ynoate is sourced from PubChem (CID 162855735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).