6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

C15H20ClNO3S — CID 43238428

IUPAC6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3S/c16-13-6-4-5-12(9-13)10-21-11-14(18)17-8-3-1-2-7-15(19)20/h4-6,9H,1-3,7-8,10-11H2,(H,17,18)(H,19,20)
InChIKeyXDHKVCCLCGJPAK-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.33
Rot. Bonds10

About 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43238428) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID43238428
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3S/c16-13-6-4-5-12(9-13)10-21-11-14(18)17-8-3-1-2-7-15(19)20/h4-6,9H,1-3,7-8,10-11H2,(H,17,18)(H,19,20)
InChIKeyXDHKVCCLCGJPAK-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.33
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

4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 82846214
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391216
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 55629070
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 43238428) is 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is XDHKVCCLCGJPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c16-13-6-4-5-12(9-13)10-21-11-14(18)17-8-3-1-2-7-15(19)20/h4-6,9H,1-3,7-8,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).