4-chloro-6-ethylsulfanylhexanoic acid

C8H15ClO2S — CID 103440251

IUPAC4-chloro-6-ethylsulfanylhexanoic acid
SMILESCCSCCC(Cl)CCC(=O)O
InChIInChI=1S/C8H15ClO2S/c1-2-12-6-5-7(9)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyIEMOOGWGOMAHCA-UHFFFAOYSA-N
MW210.73 g/mol
LogP2.60
Rot. Bonds7

About 4-chloro-6-ethylsulfanylhexanoic acid

4-chloro-6-ethylsulfanylhexanoic acid (PubChem CID 103440251) has the molecular formula C8H15ClO2S and a molecular weight of 210.73 g/mol. Its IUPAC name is 4-chloro-6-ethylsulfanylhexanoic acid.

Molecular Properties

Compound Name4-chloro-6-ethylsulfanylhexanoic acid
PubChem CID103440251
Molecular FormulaC8H15ClO2S
Molecular Weight210.73 g/mol
Exact Mass210.05
IUPAC Name4-chloro-6-ethylsulfanylhexanoic acid
SMILESCCSCCC(Cl)CCC(=O)O
InChIInChI=1S/C8H15ClO2S/c1-2-12-6-5-7(9)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyIEMOOGWGOMAHCA-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
15-chlorooctadecanoic acid
CID 101278160
4-chloro-4-hydroxybutanoic acid
CID 87098344
3-(3-aminopentylsulfanyl)propanoic acid
CID 153445047
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethylsulfanylhexanoic acid?
The IUPAC name of 4-chloro-6-ethylsulfanylhexanoic acid (CID 103440251) is 4-chloro-6-ethylsulfanylhexanoic acid.
What is the SMILES notation for 4-chloro-6-ethylsulfanylhexanoic acid?
The canonical SMILES for 4-chloro-6-ethylsulfanylhexanoic acid is CCSCCC(Cl)CCC(=O)O.
What is the InChIKey of 4-chloro-6-ethylsulfanylhexanoic acid?
The InChIKey is IEMOOGWGOMAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2S/c1-2-12-6-5-7(9)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 4-chloro-6-ethylsulfanylhexanoic acid?
4-chloro-6-ethylsulfanylhexanoic acid has a molecular weight of 210.73 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethylsulfanylhexanoic acid is sourced from PubChem (CID 103440251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).