2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid

C10H14O4S2 — CID 116853089

IUPAC2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid
SMILESCc1ccsc1S(=O)(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C10H14O4S2/c1-7-4-5-15-8(7)16(13,14)6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyHOCPBIGTJMLRQZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.94
Rot. Bonds4

About 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid

2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid (PubChem CID 116853089) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid
PubChem CID116853089
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid
SMILESCc1ccsc1S(=O)(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C10H14O4S2/c1-7-4-5-15-8(7)16(13,14)6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyHOCPBIGTJMLRQZ-UHFFFAOYSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(3-methylthiophen-2-yl)sulfonylpropan-1-ol
CID 116855297
[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12025403
2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
CID 116853081
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
N-butyl-3-methyl-N-propylthiophene-2-sulfonamide
CID 66929902
1-butyl-3-(3-methylthiophen-2-yl)sulfonylurea
CID 13203354
4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 81157455
2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 115427424
3-[[3-(dimethylsulfamoyl)thiophene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249234
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640080
2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid
CID 166253387
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid (CID 116853089) is 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid is Cc1ccsc1S(=O)(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid?
The InChIKey is HOCPBIGTJMLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-7-4-5-15-8(7)16(13,14)6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid?
2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylthiophen-2-yl)sulfonylpropanoic acid is sourced from PubChem (CID 116853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).