trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate

C6H9Cl3O3S — CID 174781706

IUPACtrichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCC[C@H](O)C(=O)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O3S/c1-13-3-2-4(10)5(11)12-6(7,8)9/h4,10H,2-3H2,1H3/t4-/m0/s1
InChIKeyBQIJYSCTYVSEKC-BYPYZUCNSA-N
MW267.56 g/mol
LogP1.97
Rot. Bonds4

About trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate

trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 174781706) has the molecular formula C6H9Cl3O3S and a molecular weight of 267.56 g/mol. Its IUPAC name is trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nametrichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate
PubChem CID174781706
Molecular FormulaC6H9Cl3O3S
Molecular Weight267.56 g/mol
Exact Mass265.93
IUPAC Nametrichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCC[C@H](O)C(=O)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O3S/c1-13-3-2-4(10)5(11)12-6(7,8)9/h4,10H,2-3H2,1H3/t4-/m0/s1
InChIKeyBQIJYSCTYVSEKC-BYPYZUCNSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
2-hydroxy-4-methylsulfanylbutanoic acid;manganese
CID 174627815
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078
acetic acid;acetyl chloride;2-hydroxy-4-methylsulfanylbutanoic acid;bis(propan-2-ol);propan-2-yl acetate;bis(propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate);hydrate;hydrochloride
CID 167570909
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
2-(aminomethyl)-4-methylsulfanylbutanoic acid
CID 55297456
ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 62398991
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
2-methylsulfanylethyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790602
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273

Frequently Asked Questions

What is the IUPAC name of trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate (CID 174781706) is trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate is CSCC[C@H](O)C(=O)OC(Cl)(Cl)Cl.
What is the InChIKey of trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is BQIJYSCTYVSEKC-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9Cl3O3S/c1-13-3-2-4(10)5(11)12-6(7,8)9/h4,10H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate?
trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 267.56 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl (2S)-2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 174781706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).