2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid

C17H22Cl2O5S — CID 10597619

IUPAC2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H22Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-25-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23)
InChIKeyQGRRMRPIDRCWTG-UHFFFAOYSA-N
MW409.33 g/mol
LogP4.12
Rot. Bonds12

About 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid

2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid (PubChem CID 10597619) has the molecular formula C17H22Cl2O5S and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
PubChem CID10597619
Molecular FormulaC17H22Cl2O5S
Molecular Weight409.33 g/mol
Exact Mass408.06
IUPAC Name2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H22Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-25-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23)
InChIKeyQGRRMRPIDRCWTG-UHFFFAOYSA-N
XLogP4.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000554
(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000563
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945
(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
CID 10741647
2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
CID 10712724
(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
CID 57320867
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
7-(2,4-dichlorophenyl)heptane-1-thiol
CID 10731219
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
1-chloro-4-(2,4-dichlorophenyl)butan-2-one
CID 20507775

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid (CID 10597619) is 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The InChIKey is QGRRMRPIDRCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-25-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid has a molecular weight of 409.33 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 10597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).