methyl 4-amino-2-sulfanylbenzoate

C8H9NO2S — CID 91874278

IUPACmethyl 4-amino-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S
InChIInChI=1S/C8H9NO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,9H2,1H3
InChIKeyPLVAHNLTNBFSJV-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.34
Rot. Bonds1

About methyl 4-amino-2-sulfanylbenzoate

methyl 4-amino-2-sulfanylbenzoate (PubChem CID 91874278) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl 4-amino-2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-sulfanylbenzoate
PubChem CID91874278
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namemethyl 4-amino-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S
InChIInChI=1S/C8H9NO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,9H2,1H3
InChIKeyPLVAHNLTNBFSJV-UHFFFAOYSA-N
XLogP1.34
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-sulfanylbenzoate;morpholine
CID 143452259
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 4-amino-2-phenylbenzoate
CID 15406988
1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
CID 118804186
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
CID 131331986

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-sulfanylbenzoate?
The IUPAC name of methyl 4-amino-2-sulfanylbenzoate (CID 91874278) is methyl 4-amino-2-sulfanylbenzoate.
What is the SMILES notation for methyl 4-amino-2-sulfanylbenzoate?
The canonical SMILES for methyl 4-amino-2-sulfanylbenzoate is COC(=O)c1ccc(N)cc1S.
What is the InChIKey of methyl 4-amino-2-sulfanylbenzoate?
The InChIKey is PLVAHNLTNBFSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,9H2,1H3.
What are the key properties of methyl 4-amino-2-sulfanylbenzoate?
methyl 4-amino-2-sulfanylbenzoate has a molecular weight of 183.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-sulfanylbenzoate is sourced from PubChem (CID 91874278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).