(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid

C17H23ClO5S — CID 102000563

IUPAC(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@](O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H23ClO5S/c18-14-8-6-13(7-9-14)5-3-1-2-4-10-24-12-17(23,16(21)22)11-15(19)20/h6-9,23H,1-5,10-12H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyISBUGRLVEGVIRZ-KRWDZBQOSA-N
MW374.89 g/mol
LogP3.47
Rot. Bonds12

About (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid

(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid (PubChem CID 102000563) has the molecular formula C17H23ClO5S and a molecular weight of 374.89 g/mol. Its IUPAC name is (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
PubChem CID102000563
Molecular FormulaC17H23ClO5S
Molecular Weight374.89 g/mol
Exact Mass374.10
IUPAC Name(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@](O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H23ClO5S/c18-14-8-6-13(7-9-14)5-3-1-2-4-10-24-12-17(23,16(21)22)11-15(19)20/h6-9,23H,1-5,10-12H2,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyISBUGRLVEGVIRZ-KRWDZBQOSA-N
XLogP3.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[6-(4-chlorophenyl)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

2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000554
2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
CID 10712724
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
9-(4-chlorophenyl)-2-methylidenenonanoic acid
CID 20544233
5-(4-chlorophenyl)pentanoyl fluoride
CID 142840558
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid
CID 132991578
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The IUPAC name of (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid (CID 102000563) is (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid is O=C(O)C[C@](O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
The InChIKey is ISBUGRLVEGVIRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23ClO5S/c18-14-8-6-13(7-9-14)5-3-1-2-4-10-24-12-17(23,16(21)22)11-15(19)20/h6-9,23H,1-5,10-12H2,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid?
(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid has a molecular weight of 374.89 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 102000563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).