3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid

C11H15NO4S2 — CID 43525945

IUPAC3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
SMILESCSCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO4S2/c1-17-6-5-12-18(15,16)8-9-3-2-4-10(7-9)11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14)
InChIKeyUZUZGWWRQKPFCV-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.17
Rot. Bonds7

About 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid

3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid (PubChem CID 43525945) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
PubChem CID43525945
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
SMILESCSCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO4S2/c1-17-6-5-12-18(15,16)8-9-3-2-4-10(7-9)11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14)
InChIKeyUZUZGWWRQKPFCV-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 106063587
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid (CID 43525945) is 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid is CSCCNS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid?
The InChIKey is UZUZGWWRQKPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-17-6-5-12-18(15,16)8-9-3-2-4-10(7-9)11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14).
What are the key properties of 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid?
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 43525945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).