ethane;3-methylthiophene-2-carboxylic acid

C8H12O2S — CID 142138544

IUPACethane;3-methylthiophene-2-carboxylic acid
SMILESCC.Cc1ccsc1C(=O)O
InChIInChI=1S/C6H6O2S.C2H6/c1-4-2-3-9-5(4)6(7)8;1-2/h2-3H,1H3,(H,7,8);1-2H3
InChIKeyXUKVLKSZPKIWRW-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.78
Rot. Bonds1

About ethane;3-methylthiophene-2-carboxylic acid

ethane;3-methylthiophene-2-carboxylic acid (PubChem CID 142138544) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is ethane;3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;3-methylthiophene-2-carboxylic acid
PubChem CID142138544
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Nameethane;3-methylthiophene-2-carboxylic acid
SMILESCC.Cc1ccsc1C(=O)O
InChIInChI=1S/C6H6O2S.C2H6/c1-4-2-3-9-5(4)6(7)8;1-2/h2-3H,1H3,(H,7,8);1-2H3
InChIKeyXUKVLKSZPKIWRW-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
3-boronothiophene-2-carboxylic acid
CID 45074560
1-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 83957669
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809
3-acetylthiophene-2-carboxylic acid
CID 818927
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
[(3-methylthiophene-2-carbonyl)amino]urea
CID 63001953
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 103456225
2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 24708997
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylthiophene-2-carboxylic acid?
The IUPAC name of ethane;3-methylthiophene-2-carboxylic acid (CID 142138544) is ethane;3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for ethane;3-methylthiophene-2-carboxylic acid?
The canonical SMILES for ethane;3-methylthiophene-2-carboxylic acid is CC.Cc1ccsc1C(=O)O.
What is the InChIKey of ethane;3-methylthiophene-2-carboxylic acid?
The InChIKey is XUKVLKSZPKIWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S.C2H6/c1-4-2-3-9-5(4)6(7)8;1-2/h2-3H,1H3,(H,7,8);1-2H3.
What are the key properties of ethane;3-methylthiophene-2-carboxylic acid?
ethane;3-methylthiophene-2-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 142138544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).