2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid

C14H16O4S2 — CID 105354677

IUPAC2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-9(2)13(14(15)16)20(17,18)8-10-7-19-12-6-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,15,16)
InChIKeyMDTHBMLRSWMJAF-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.93
Rot. Bonds5

About 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid

2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid (PubChem CID 105354677) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
PubChem CID105354677
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Name2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-9(2)13(14(15)16)20(17,18)8-10-7-19-12-6-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,15,16)
InChIKeyMDTHBMLRSWMJAF-UHFFFAOYSA-N
XLogP2.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
3-methyl-2-phenacylsulfonylbutanoic acid
CID 82182844

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid (CID 105354677) is 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid?
The InChIKey is MDTHBMLRSWMJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-9(2)13(14(15)16)20(17,18)8-10-7-19-12-6-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid?
2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid is sourced from PubChem (CID 105354677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).