methyl 3-(3,4-diaminophenyl)sulfanylbenzoate

C14H14N2O2S — CID 22022418

IUPACmethyl 3-(3,4-diaminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)9-3-2-4-10(7-9)19-11-5-6-12(15)13(16)8-11/h2-8H,15-16H2,1H3
InChIKeyBAPGSNCGITUZFL-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.79
Rot. Bonds3

About methyl 3-(3,4-diaminophenyl)sulfanylbenzoate

methyl 3-(3,4-diaminophenyl)sulfanylbenzoate (PubChem CID 22022418) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 3-(3,4-diaminophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3,4-diaminophenyl)sulfanylbenzoate
PubChem CID22022418
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-(3,4-diaminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(N)c(N)c2)c1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)9-3-2-4-10(7-9)19-11-5-6-12(15)13(16)8-11/h2-8H,15-16H2,1H3
InChIKeyBAPGSNCGITUZFL-UHFFFAOYSA-N
XLogP2.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
CID 82795995
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
CID 159558349
CID 159558349
CID 70265363
CID 70265363
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 3-isocyanatosulfanylbenzoate
CID 87069540

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-diaminophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-(3,4-diaminophenyl)sulfanylbenzoate (CID 22022418) is methyl 3-(3,4-diaminophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-(3,4-diaminophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-(3,4-diaminophenyl)sulfanylbenzoate is COC(=O)c1cccc(Sc2ccc(N)c(N)c2)c1.
What is the InChIKey of methyl 3-(3,4-diaminophenyl)sulfanylbenzoate?
The InChIKey is BAPGSNCGITUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)9-3-2-4-10(7-9)19-11-5-6-12(15)13(16)8-11/h2-8H,15-16H2,1H3.
What are the key properties of methyl 3-(3,4-diaminophenyl)sulfanylbenzoate?
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate has a molecular weight of 274.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-diaminophenyl)sulfanylbenzoate is sourced from PubChem (CID 22022418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).