2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride

C12H17Cl2NO2S — CID 16724036

IUPAC2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride
SMILESCCC(NCCSc1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2S.ClH/c1-2-11(12(15)16)14-7-8-17-10-5-3-9(13)4-6-10;/h3-6,11,14H,2,7-8H2,1H3,(H,15,16);1H
InChIKeyRKTVTFLCIDGQIV-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.31
Rot. Bonds7

About 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride

2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride (PubChem CID 16724036) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride
PubChem CID16724036
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride
SMILESCCC(NCCSc1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16ClNO2S.ClH/c1-2-11(12(15)16)14-7-8-17-10-5-3-9(13)4-6-10;/h3-6,11,14H,2,7-8H2,1H3,(H,15,16);1H
InChIKeyRKTVTFLCIDGQIV-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride (CID 16724036) is 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride is CCC(NCCSc1ccc(Cl)cc1)C(=O)O.Cl.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride?
The InChIKey is RKTVTFLCIDGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S.ClH/c1-2-11(12(15)16)14-7-8-17-10-5-3-9(13)4-6-10;/h3-6,11,14H,2,7-8H2,1H3,(H,15,16);1H.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride?
2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride has a molecular weight of 310.25 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 16724036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).