3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid

C14H17NO2S — CID 89280970

IUPAC3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid
SMILESC[C@@H]1C[C@H]1/C=C\c1cc(C(=O)O)cc(N(C)S)c1
InChIInChI=1S/C14H17NO2S/c1-9-5-11(9)4-3-10-6-12(14(16)17)8-13(7-10)15(2)18/h3-4,6-9,11,18H,5H2,1-2H3,(H,16,17)/b4-3-/t9-,11-/m1/s1
InChIKeyGCIWTNBXSRCLHN-QKXNICGJSA-N
MW263.36 g/mol
LogP3.34
Rot. Bonds4

About 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid

3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid (PubChem CID 89280970) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid
PubChem CID89280970
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid
SMILESC[C@@H]1C[C@H]1/C=C\c1cc(C(=O)O)cc(N(C)S)c1
InChIInChI=1S/C14H17NO2S/c1-9-5-11(9)4-3-10-6-12(14(16)17)8-13(7-10)15(2)18/h3-4,6-9,11,18H,5H2,1-2H3,(H,16,17)/b4-3-/t9-,11-/m1/s1
InChIKeyGCIWTNBXSRCLHN-QKXNICGJSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Dimethylamino)benzoic acid
CID 66837
3-Acetamidobenzoic acid
CID 48847
2-(Dimethylamino)benzoic acid
CID 69118
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(Methylamino)benzoic acid
CID 283841
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721
Benzoic acid, m-(bis(2-chloroethyl)amino)-
CID 18332
3-(2-(4-(Dimethylamino)phenyl)diazenyl)benzoic acid
CID 30230
3-(2,2-Dimethylpropanamido)benzoic acid
CID 546440
3-(5-Hydroxy-2-methyl-4-oxo-1-pyridinyl)benzoic acid
CID 130424056
3-[Bis(2-hydroxyethyl)amino]benzoic acid
CID 803675
3-(3,3-Dimethyl-1-triazen-1-yl)benzoic acid
CID 30077

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid?
The IUPAC name of 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid (CID 89280970) is 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid.
What is the SMILES notation for 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid?
The canonical SMILES for 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid is C[C@@H]1C[C@H]1/C=C\c1cc(C(=O)O)cc(N(C)S)c1.
What is the InChIKey of 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid?
The InChIKey is GCIWTNBXSRCLHN-QKXNICGJSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-5-11(9)4-3-10-6-12(14(16)17)8-13(7-10)15(2)18/h3-4,6-9,11,18H,5H2,1-2H3,(H,16,17)/b4-3-/t9-,11-/m1/s1.
What are the key properties of 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid?
3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]-5-[methyl(sulfanyl)amino]benzoic acid is sourced from PubChem (CID 89280970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).