2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid

C14H17NO3S — CID 19418973

IUPAC2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid
SMILESC=C(C)Cc1cccc(C(=O)O)c1SC(=O)N(C)C
InChIInChI=1S/C14H17NO3S/c1-9(2)8-10-6-5-7-11(13(16)17)12(10)19-14(18)15(3)4/h5-7H,1,8H2,2-4H3,(H,16,17)
InChIKeyZIPAIKONFXZJNH-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.28
Rot. Bonds4

About 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid

2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid (PubChem CID 19418973) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid
PubChem CID19418973
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid
SMILESC=C(C)Cc1cccc(C(=O)O)c1SC(=O)N(C)C
InChIInChI=1S/C14H17NO3S/c1-9(2)8-10-6-5-7-11(13(16)17)12(10)19-14(18)15(3)4/h5-7H,1,8H2,2-4H3,(H,16,17)
InChIKeyZIPAIKONFXZJNH-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
CID 174724266
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
2-hydroxy-3-prop-1-en-2-ylbenzoic acid
CID 11423898
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-ethylbenzoic acid;tungsten
CID 23518478
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 67076238

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid?
The IUPAC name of 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid (CID 19418973) is 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid.
What is the SMILES notation for 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid?
The canonical SMILES for 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid is C=C(C)Cc1cccc(C(=O)O)c1SC(=O)N(C)C.
What is the InChIKey of 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid?
The InChIKey is ZIPAIKONFXZJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)8-10-6-5-7-11(13(16)17)12(10)19-14(18)15(3)4/h5-7H,1,8H2,2-4H3,(H,16,17).
What are the key properties of 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid?
2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoylsulfanyl)-3-(2-methylprop-2-enyl)benzoic acid is sourced from PubChem (CID 19418973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).