chloro-(2-chloroethylamino)methanesulfinic acid

C3H7Cl2NO2S — CID 174765581

IUPACchloro-(2-chloroethylamino)methanesulfinic acid
SMILESO=S(O)C(Cl)NCCCl
InChIInChI=1S/C3H7Cl2NO2S/c4-1-2-6-3(5)9(7)8/h3,6H,1-2H2,(H,7,8)
InChIKeyOBKKHAGEHGIESX-UHFFFAOYSA-N
MW192.07 g/mol
LogP0.56
Rot. Bonds4

About chloro-(2-chloroethylamino)methanesulfinic acid

chloro-(2-chloroethylamino)methanesulfinic acid (PubChem CID 174765581) has the molecular formula C3H7Cl2NO2S and a molecular weight of 192.07 g/mol. Its IUPAC name is chloro-(2-chloroethylamino)methanesulfinic acid.

Molecular Properties

Compound Namechloro-(2-chloroethylamino)methanesulfinic acid
PubChem CID174765581
Molecular FormulaC3H7Cl2NO2S
Molecular Weight192.07 g/mol
Exact Mass190.96
IUPAC Namechloro-(2-chloroethylamino)methanesulfinic acid
SMILESO=S(O)C(Cl)NCCCl
InChIInChI=1S/C3H7Cl2NO2S/c4-1-2-6-3(5)9(7)8/h3,6H,1-2H2,(H,7,8)
InChIKeyOBKKHAGEHGIESX-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.07
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

chloro-(fluoromethylamino)methanesulfinic acid
CID 174927125
1-chloro-3-(methylamino)propane-1-sulfinic acid
CID 174281630
1-chloroethane-1,2-disulfinic acid
CID 151776307
2,4-dichlorobutanal;sulfurous acid
CID 19787422
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
sodium;chloroform;hydride;sulfurous acid
CID 174803854
3-amino-1-chloropropane-1-sulfinic acid
CID 174275377
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
2-chloro-1-(trifluoromethylamino)ethanesulfinic acid
CID 174926251
1,2-dichloropropane-1-sulfinic acid
CID 174269060
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
(2S)-2-amino-N-(2-chloroethyl)propanamide
CID 55302965

Frequently Asked Questions

What is the IUPAC name of chloro-(2-chloroethylamino)methanesulfinic acid?
The IUPAC name of chloro-(2-chloroethylamino)methanesulfinic acid (CID 174765581) is chloro-(2-chloroethylamino)methanesulfinic acid.
What is the SMILES notation for chloro-(2-chloroethylamino)methanesulfinic acid?
The canonical SMILES for chloro-(2-chloroethylamino)methanesulfinic acid is O=S(O)C(Cl)NCCCl.
What is the InChIKey of chloro-(2-chloroethylamino)methanesulfinic acid?
The InChIKey is OBKKHAGEHGIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2NO2S/c4-1-2-6-3(5)9(7)8/h3,6H,1-2H2,(H,7,8).
What are the key properties of chloro-(2-chloroethylamino)methanesulfinic acid?
chloro-(2-chloroethylamino)methanesulfinic acid has a molecular weight of 192.07 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2-chloroethylamino)methanesulfinic acid is sourced from PubChem (CID 174765581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).