methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid

C13H16O2S — CID 161110509

IUPACmethane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
SMILESC.CC(C)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H12O2S.CH4/c1-7(2)10-8-5-3-4-6-9(8)15-11(10)12(13)14;/h3-7H,1-2H3,(H,13,14);1H4
InChIKeyUJQALOJQIHOZEU-UHFFFAOYSA-N
MW236.34 g/mol
LogP4.36
Rot. Bonds2

About methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid

methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid (PubChem CID 161110509) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Namemethane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
PubChem CID161110509
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
SMILESC.CC(C)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H12O2S.CH4/c1-7(2)10-8-5-3-4-6-9(8)15-11(10)12(13)14;/h3-7H,1-2H3,(H,13,14);1H4
InChIKeyUJQALOJQIHOZEU-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
CID 14319729
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
2-tert-butyl-3-propan-2-yl-1-benzothiophene
CID 59864444
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901

Frequently Asked Questions

What is the IUPAC name of methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid (CID 161110509) is methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid is C.CC(C)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The InChIKey is UJQALOJQIHOZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S.CH4/c1-7(2)10-8-5-3-4-6-9(8)15-11(10)12(13)14;/h3-7H,1-2H3,(H,13,14);1H4.
What are the key properties of methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 161110509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).