5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

C15H22ClNO2S — CID 106807484

IUPAC5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H22ClNO2S/c1-3-15(14(18)19,17-4-2)9-6-10-20-13-8-5-7-12(16)11-13/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3,(H,18,19)
InChIKeyUZAHNZXPZUBCGC-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.06
Rot. Bonds9

About 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid

5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (PubChem CID 106807484) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
PubChem CID106807484
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H22ClNO2S/c1-3-15(14(18)19,17-4-2)9-6-10-20-13-8-5-7-12(16)11-13/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3,(H,18,19)
InChIKeyUZAHNZXPZUBCGC-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.06
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

5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
2-ethyl-2-(ethylamino)-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807267
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
2-ethyl-5-(2-methylphenyl)sulfanyl-2-(propylamino)pentanoic acid
CID 106807412
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
2-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid (CID 106807484) is 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is CCNC(CC)(CCCSc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
The InChIKey is UZAHNZXPZUBCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-3-15(14(18)19,17-4-2)9-6-10-20-13-8-5-7-12(16)11-13/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid?
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid has a molecular weight of 315.87 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid is sourced from PubChem (CID 106807484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).