2,3-dichloropropylsulfanyl 2-methylprop-2-enoate

C7H10Cl2O2S — CID 139698347

IUPAC2,3-dichloropropylsulfanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OSCC(Cl)CCl
InChIInChI=1S/C7H10Cl2O2S/c1-5(2)7(10)11-12-4-6(9)3-8/h6H,1,3-4H2,2H3
InChIKeyOCOXUZULCWKYCY-UHFFFAOYSA-N
MW229.13 g/mol
LogP2.60
Rot. Bonds5

About 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate

2,3-dichloropropylsulfanyl 2-methylprop-2-enoate (PubChem CID 139698347) has the molecular formula C7H10Cl2O2S and a molecular weight of 229.13 g/mol. Its IUPAC name is 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,3-dichloropropylsulfanyl 2-methylprop-2-enoate
PubChem CID139698347
Molecular FormulaC7H10Cl2O2S
Molecular Weight229.13 g/mol
Exact Mass227.98
IUPAC Name2,3-dichloropropylsulfanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OSCC(Cl)CCl
InChIInChI=1S/C7H10Cl2O2S/c1-5(2)7(10)11-12-4-6(9)3-8/h6H,1,3-4H2,2H3
InChIKeyOCOXUZULCWKYCY-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.13
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate
CID 129193873
3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174387747
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1,2-bis(methylamino)ethyl 2-methylprop-2-enoate
CID 54104991
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 23044369
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
dichlorosilylmethyl 2-methylprop-2-enoate
CID 123971676

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate?
The IUPAC name of 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate (CID 139698347) is 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate?
The canonical SMILES for 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate is C=C(C)C(=O)OSCC(Cl)CCl.
What is the InChIKey of 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate?
The InChIKey is OCOXUZULCWKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2S/c1-5(2)7(10)11-12-4-6(9)3-8/h6H,1,3-4H2,2H3.
What are the key properties of 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate?
2,3-dichloropropylsulfanyl 2-methylprop-2-enoate has a molecular weight of 229.13 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropropylsulfanyl 2-methylprop-2-enoate is sourced from PubChem (CID 139698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).