5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid

C9H8N2O2S — CID 131030296

IUPAC5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1cc(S)c(C(=O)O)cc1CN
InChIInChI=1S/C9H8N2O2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3,10H2,(H,12,13)
InChIKeyMHLILFQUNPUXRC-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.00
Rot. Bonds2

About 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid

5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid (PubChem CID 131030296) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
PubChem CID131030296
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1cc(S)c(C(=O)O)cc1CN
InChIInChI=1S/C9H8N2O2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3,10H2,(H,12,13)
InChIKeyMHLILFQUNPUXRC-UHFFFAOYSA-N
XLogP1.00
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
2-acetylbenzonitrile;1-[2-(aminomethyl)phenyl]ethanone;2-cyanobenzoic acid;ethane
CID 159171514
4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
CID 118851425
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118851295
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid?
The IUPAC name of 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid (CID 131030296) is 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid.
What is the SMILES notation for 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid?
The canonical SMILES for 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid is N#Cc1cc(S)c(C(=O)O)cc1CN.
What is the InChIKey of 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid?
The InChIKey is MHLILFQUNPUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3,10H2,(H,12,13).
What are the key properties of 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid?
5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid has a molecular weight of 208.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid is sourced from PubChem (CID 131030296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).