(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid

C14H16Cl2O5S — CID 102000554

IUPAC(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(CSCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O5S/c15-10-4-3-9(11(16)6-10)2-1-5-22-8-14(21,13(19)20)7-12(17)18/h3-4,6,21H,1-2,5,7-8H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyITLFLRQRHMHRIQ-CQSZACIVSA-N
MW367.25 g/mol
LogP2.95
Rot. Bonds9

About (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid

(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid (PubChem CID 102000554) has the molecular formula C14H16Cl2O5S and a molecular weight of 367.25 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
PubChem CID102000554
Molecular FormulaC14H16Cl2O5S
Molecular Weight367.25 g/mol
Exact Mass366.01
IUPAC Name(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(CSCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O5S/c15-10-4-3-9(11(16)6-10)2-1-5-22-8-14(21,13(19)20)7-12(17)18/h3-4,6,21H,1-2,5,7-8H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyITLFLRQRHMHRIQ-CQSZACIVSA-N
XLogP2.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000563
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945
2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
CID 10712724
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
1-chloro-4-(2,4-dichlorophenyl)butan-2-one
CID 20507775
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
CID 10741647
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
CID 82264644
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid (CID 102000554) is (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid is O=C(O)C[C@@](O)(CSCCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid?
The InChIKey is ITLFLRQRHMHRIQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16Cl2O5S/c15-10-4-3-9(11(16)6-10)2-1-5-22-8-14(21,13(19)20)7-12(17)18/h3-4,6,21H,1-2,5,7-8H2,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid?
(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid has a molecular weight of 367.25 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 102000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).