methyl 2-(5-methylthiophen-3-yl)butanoate

C10H14O2S — CID 65099260

IUPACmethyl 2-(5-methylthiophen-3-yl)butanoate
SMILESCCC(C(=O)OC)c1csc(C)c1
InChIInChI=1S/C10H14O2S/c1-4-9(10(11)12-3)8-5-7(2)13-6-8/h5-6,9H,4H2,1-3H3
InChIKeyWCXSPBLYCYGIMB-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-(5-methylthiophen-3-yl)butanoate

methyl 2-(5-methylthiophen-3-yl)butanoate (PubChem CID 65099260) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is methyl 2-(5-methylthiophen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-methylthiophen-3-yl)butanoate
PubChem CID65099260
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namemethyl 2-(5-methylthiophen-3-yl)butanoate
SMILESCCC(C(=O)OC)c1csc(C)c1
InChIInChI=1S/C10H14O2S/c1-4-9(10(11)12-3)8-5-7(2)13-6-8/h5-6,9H,4H2,1-3H3
InChIKeyWCXSPBLYCYGIMB-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylthiophen-3-yl)butan-1-amine
CID 82412623
methyl (2R)-2-[4-(4-hydroxyphenyl)phenyl]butanoate
CID 124565179
methyl 2-(3-propylphenyl)butanoate
CID 116545494
1-(5-methylthiophen-3-yl)-2-phenylbutan-1-one
CID 114975971
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
CID 116891437
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
methyl 2-(1-methylpyrazol-4-yl)butanoate
CID 62395222
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
2-amino-3-hydroxy-3-(5-methylthiophen-3-yl)propanoic acid
CID 130639383
2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
CID 79495934

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methylthiophen-3-yl)butanoate?
The IUPAC name of methyl 2-(5-methylthiophen-3-yl)butanoate (CID 65099260) is methyl 2-(5-methylthiophen-3-yl)butanoate.
What is the SMILES notation for methyl 2-(5-methylthiophen-3-yl)butanoate?
The canonical SMILES for methyl 2-(5-methylthiophen-3-yl)butanoate is CCC(C(=O)OC)c1csc(C)c1.
What is the InChIKey of methyl 2-(5-methylthiophen-3-yl)butanoate?
The InChIKey is WCXSPBLYCYGIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-4-9(10(11)12-3)8-5-7(2)13-6-8/h5-6,9H,4H2,1-3H3.
What are the key properties of methyl 2-(5-methylthiophen-3-yl)butanoate?
methyl 2-(5-methylthiophen-3-yl)butanoate has a molecular weight of 198.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methylthiophen-3-yl)butanoate is sourced from PubChem (CID 65099260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).