methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate

C11H12Cl2O3S — CID 111753440

IUPACmethyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-16-11(15)5-8(14)6-17-10-4-7(12)2-3-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-/m1/s1
InChIKeyNJKZGNFBMLRPGA-MRVPVSSYSA-N
MW295.19 g/mol
LogP3.01
Rot. Bonds5

About methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate

methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate (PubChem CID 111753440) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
PubChem CID111753440
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Namemethyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-16-11(15)5-8(14)6-17-10-4-7(12)2-3-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-/m1/s1
InChIKeyNJKZGNFBMLRPGA-MRVPVSSYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate?
The IUPAC name of methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate (CID 111753440) is methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate.
What is the SMILES notation for methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate?
The canonical SMILES for methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate is COC(=O)C[C@@H](O)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate?
The InChIKey is NJKZGNFBMLRPGA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c1-16-11(15)5-8(14)6-17-10-4-7(12)2-3-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-/m1/s1.
What are the key properties of methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate?
methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate has a molecular weight of 295.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 111753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).