4-(4-cyanobutylsulfinyl)benzoic acid

C12H13NO3S — CID 54966273

IUPAC4-(4-cyanobutylsulfinyl)benzoic acid
SMILESN#CCCCCS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c13-8-2-1-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,1-3,9H2,(H,14,15)
InChIKeyPFJINDRCNSDPNR-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.19
Rot. Bonds6

About 4-(4-cyanobutylsulfinyl)benzoic acid

4-(4-cyanobutylsulfinyl)benzoic acid (PubChem CID 54966273) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(4-cyanobutylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyanobutylsulfinyl)benzoic acid
PubChem CID54966273
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-(4-cyanobutylsulfinyl)benzoic acid
SMILESN#CCCCCS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO3S/c13-8-2-1-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,1-3,9H2,(H,14,15)
InChIKeyPFJINDRCNSDPNR-UHFFFAOYSA-N
XLogP2.19
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
4-(4-cyanobutyl)benzoic acid
CID 134098566
4-[3-(dimethylamino)propylsulfinyl]benzoic acid
CID 114526375
5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
[(R)-hex-5-ynylsulfinyl]benzene
CID 125476852
5-(3-methoxyphenyl)sulfinylpentanenitrile
CID 63791056
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
CID 21396437
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
4-(2-cyanoethyl)benzoic acid
CID 19879196
3-(4-chlorophenyl)sulfinylpropanenitrile
CID 64691273
4-(3-bromophenyl)sulfinylbutanenitrile
CID 64690435

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobutylsulfinyl)benzoic acid?
The IUPAC name of 4-(4-cyanobutylsulfinyl)benzoic acid (CID 54966273) is 4-(4-cyanobutylsulfinyl)benzoic acid.
What is the SMILES notation for 4-(4-cyanobutylsulfinyl)benzoic acid?
The canonical SMILES for 4-(4-cyanobutylsulfinyl)benzoic acid is N#CCCCCS(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-cyanobutylsulfinyl)benzoic acid?
The InChIKey is PFJINDRCNSDPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c13-8-2-1-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,1-3,9H2,(H,14,15).
What are the key properties of 4-(4-cyanobutylsulfinyl)benzoic acid?
4-(4-cyanobutylsulfinyl)benzoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobutylsulfinyl)benzoic acid is sourced from PubChem (CID 54966273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).