3-methylsulfanylpropyl 2,3-dichloropropanoate

C7H12Cl2O2S — CID 139638258

IUPAC3-methylsulfanylpropyl 2,3-dichloropropanoate
SMILESCSCCCOC(=O)C(Cl)CCl
InChIInChI=1S/C7H12Cl2O2S/c1-12-4-2-3-11-7(10)6(9)5-8/h6H,2-5H2,1H3
InChIKeyZLIQISHZNSPHAG-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.13
Rot. Bonds6

About 3-methylsulfanylpropyl 2,3-dichloropropanoate

3-methylsulfanylpropyl 2,3-dichloropropanoate (PubChem CID 139638258) has the molecular formula C7H12Cl2O2S and a molecular weight of 231.14 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 2,3-dichloropropanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 2,3-dichloropropanoate
PubChem CID139638258
Molecular FormulaC7H12Cl2O2S
Molecular Weight231.14 g/mol
Exact Mass229.99
IUPAC Name3-methylsulfanylpropyl 2,3-dichloropropanoate
SMILESCSCCCOC(=O)C(Cl)CCl
InChIInChI=1S/C7H12Cl2O2S/c1-12-4-2-3-11-7(10)6(9)5-8/h6H,2-5H2,1H3
InChIKeyZLIQISHZNSPHAG-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanylpropyl carbonochloridate
CID 131162279
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
butyl 2,5-dichloropentanoate
CID 22111746
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
octyl 2-chloro-3-fluoropropanoate
CID 169291146
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 106180567
nonyl 2-chloropropanoate
CID 527519
propyl 2-chlorohexanoate
CID 141267998
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 2,3-dichloropropanoate?
The IUPAC name of 3-methylsulfanylpropyl 2,3-dichloropropanoate (CID 139638258) is 3-methylsulfanylpropyl 2,3-dichloropropanoate.
What is the SMILES notation for 3-methylsulfanylpropyl 2,3-dichloropropanoate?
The canonical SMILES for 3-methylsulfanylpropyl 2,3-dichloropropanoate is CSCCCOC(=O)C(Cl)CCl.
What is the InChIKey of 3-methylsulfanylpropyl 2,3-dichloropropanoate?
The InChIKey is ZLIQISHZNSPHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2S/c1-12-4-2-3-11-7(10)6(9)5-8/h6H,2-5H2,1H3.
What are the key properties of 3-methylsulfanylpropyl 2,3-dichloropropanoate?
3-methylsulfanylpropyl 2,3-dichloropropanoate has a molecular weight of 231.14 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 2,3-dichloropropanoate is sourced from PubChem (CID 139638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).