butyl 3-(2-amino-2-sulfanylideneethyl)benzoate

C13H17NO2S — CID 82179722

IUPACbutyl 3-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCCCCOC(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C13H17NO2S/c1-2-3-7-16-13(15)11-6-4-5-10(8-11)9-12(14)17/h4-6,8H,2-3,7,9H2,1H3,(H2,14,17)
InChIKeyPVNNDOCUJVZNPX-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.47
Rot. Bonds6

About butyl 3-(2-amino-2-sulfanylideneethyl)benzoate

butyl 3-(2-amino-2-sulfanylideneethyl)benzoate (PubChem CID 82179722) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is butyl 3-(2-amino-2-sulfanylideneethyl)benzoate.

Molecular Properties

Compound Namebutyl 3-(2-amino-2-sulfanylideneethyl)benzoate
PubChem CID82179722
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namebutyl 3-(2-amino-2-sulfanylideneethyl)benzoate
SMILESCCCCOC(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C13H17NO2S/c1-2-3-7-16-13(15)11-6-4-5-10(8-11)9-12(14)17/h4-6,8H,2-3,7,9H2,1H3,(H2,14,17)
InChIKeyPVNNDOCUJVZNPX-UHFFFAOYSA-N
XLogP2.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-carbamoylbenzoate
CID 112725414
hexyl 3-(aminomethyl)benzoate
CID 61302496
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735
(111C)butyl benzoate
CID 11994383
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-(2-amino-2-sulfanylideneethyl)-N,N-dimethylbenzamide
CID 82179287
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-amino-2-sulfanylideneethyl)benzoate?
The IUPAC name of butyl 3-(2-amino-2-sulfanylideneethyl)benzoate (CID 82179722) is butyl 3-(2-amino-2-sulfanylideneethyl)benzoate.
What is the SMILES notation for butyl 3-(2-amino-2-sulfanylideneethyl)benzoate?
The canonical SMILES for butyl 3-(2-amino-2-sulfanylideneethyl)benzoate is CCCCOC(=O)c1cccc(CC(N)=S)c1.
What is the InChIKey of butyl 3-(2-amino-2-sulfanylideneethyl)benzoate?
The InChIKey is PVNNDOCUJVZNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-3-7-16-13(15)11-6-4-5-10(8-11)9-12(14)17/h4-6,8H,2-3,7,9H2,1H3,(H2,14,17).
What are the key properties of butyl 3-(2-amino-2-sulfanylideneethyl)benzoate?
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-amino-2-sulfanylideneethyl)benzoate is sourced from PubChem (CID 82179722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).