chloromethyl 2-chloroethanesulfinate

C3H6Cl2O2S — CID 154154793

IUPACchloromethyl 2-chloroethanesulfinate
SMILESO=S(CCCl)OCCl
InChIInChI=1S/C3H6Cl2O2S/c4-1-2-8(6)7-3-5/h1-3H2
InChIKeyNKRJYXRBFNKHHT-UHFFFAOYSA-N
MW177.05 g/mol
LogP1.10
Rot. Bonds4

About chloromethyl 2-chloroethanesulfinate

chloromethyl 2-chloroethanesulfinate (PubChem CID 154154793) has the molecular formula C3H6Cl2O2S and a molecular weight of 177.05 g/mol. Its IUPAC name is chloromethyl 2-chloroethanesulfinate.

Molecular Properties

Compound Namechloromethyl 2-chloroethanesulfinate
PubChem CID154154793
Molecular FormulaC3H6Cl2O2S
Molecular Weight177.05 g/mol
Exact Mass175.95
IUPAC Namechloromethyl 2-chloroethanesulfinate
SMILESO=S(CCCl)OCCl
InChIInChI=1S/C3H6Cl2O2S/c4-1-2-8(6)7-3-5/h1-3H2
InChIKeyNKRJYXRBFNKHHT-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.05
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-chloroethanesulfinate
CID 20518004
but-3-enyl 2-chloroethanesulfinate
CID 22751647
1-chloro-2-(2-chloroethylsulfinyl)ethane
CID 22070
2-(2-chloroethylsulfinyl)propane
CID 55302794
2-chloroethyl methanesulfinate
CID 24975026
ethyl (R)-butane-1-sulfinate
CID 175883335
potassium 3-chloropropyl sulfite
CID 174658395
(2R,3R)-3-[(R)-2-chloroethylsulfinyl]butan-2-ol
CID 13291396
ethyl tridecane-1-sulfinate
CID 174876720
8-chlorooctane-1-sulfinic acid
CID 91187177
sodium 4-chlorobutane-1-sulfinate
CID 23688752
6-chlorohexane-1-sulfinate
CID 57263449

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-chloroethanesulfinate?
The IUPAC name of chloromethyl 2-chloroethanesulfinate (CID 154154793) is chloromethyl 2-chloroethanesulfinate.
What is the SMILES notation for chloromethyl 2-chloroethanesulfinate?
The canonical SMILES for chloromethyl 2-chloroethanesulfinate is O=S(CCCl)OCCl.
What is the InChIKey of chloromethyl 2-chloroethanesulfinate?
The InChIKey is NKRJYXRBFNKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2S/c4-1-2-8(6)7-3-5/h1-3H2.
What are the key properties of chloromethyl 2-chloroethanesulfinate?
chloromethyl 2-chloroethanesulfinate has a molecular weight of 177.05 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-chloroethanesulfinate is sourced from PubChem (CID 154154793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).