3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate

C12H16ClNO2S — CID 115667316

IUPAC3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
SMILESCCSCCCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-2-17-8-4-7-16-12(15)11-9(13)5-3-6-10(11)14/h3,5-6H,2,4,7-8,14H2,1H3
InChIKeyVNJPWRFLFZSBFG-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.22
Rot. Bonds6

About 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate

3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate (PubChem CID 115667316) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
PubChem CID115667316
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
SMILESCCSCCCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-2-17-8-4-7-16-12(15)11-9(13)5-3-6-10(11)14/h3,5-6H,2,4,7-8,14H2,1H3
InChIKeyVNJPWRFLFZSBFG-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
CID 63662731
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
CID 63661136
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate?
The IUPAC name of 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate (CID 115667316) is 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate?
The canonical SMILES for 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate is CCSCCCOC(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate?
The InChIKey is VNJPWRFLFZSBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-2-17-8-4-7-16-12(15)11-9(13)5-3-6-10(11)14/h3,5-6H,2,4,7-8,14H2,1H3.
What are the key properties of 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate?
3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate has a molecular weight of 273.78 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 115667316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).