5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

C15H21Cl2NO2S — CID 106807590

IUPAC5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21Cl2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-11-6-7-12(16)13(17)10-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyKHKOHNFNSICFQL-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.71
Rot. Bonds9

About 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (PubChem CID 106807590) has the molecular formula C15H21Cl2NO2S and a molecular weight of 350.31 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
PubChem CID106807590
Molecular FormulaC15H21Cl2NO2S
Molecular Weight350.31 g/mol
Exact Mass349.07
IUPAC Name5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21Cl2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-11-6-7-12(16)13(17)10-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyKHKOHNFNSICFQL-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.71
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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Related Compounds

2-[[2-(3-Chloro-4-fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 42926542
N-acetyl-S-(3,4-dichlorophenyl)cysteine
CID 83467
2-[2-(4-Chlorophenyl)sulfanylethylamino]butanoic acid
CID 16724037
2-[2-(4-Chlorophenyl)sulfanylethylamino]-3,3-dimethylbutanoic acid
CID 69782115
2-[2-(4-Chlorophenyl)sulfanylethylamino]butanoic acid;hydrochloride
CID 16724036
2-Acetamido-3-(3,4-dichlorophenyl)sulfanylpropanoic acid
CID 23424163
2-[2-(4-Chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 43092242
2-[[2-(2-Chlorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43092245
2-[[2-(4-Chlorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43092255
1-[2-(4-Chlorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43169408
2-[[2-(2,5-Dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
2-[3-(2-Chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (CID 106807590) is 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is CCNC(CC)(CCCSc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The InChIKey is KHKOHNFNSICFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2S/c1-3-15(14(19)20,18-4-2)8-5-9-21-11-6-7-12(16)13(17)10-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid has a molecular weight of 350.31 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is sourced from PubChem (CID 106807590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).