methyl N'-(chloromethylsulfonyl)carbamimidothioate

C3H7ClN2O2S2 — CID 15978376

IUPACmethyl N'-(chloromethylsulfonyl)carbamimidothioate
SMILESCS/C(N)=N\S(=O)(=O)CCl
InChIInChI=1S/C3H7ClN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6)
InChIKeyFICSLODRLQJDRO-UHFFFAOYSA-N
MW202.69 g/mol
LogP0.19
Rot. Bonds2

About methyl N'-(chloromethylsulfonyl)carbamimidothioate

methyl N'-(chloromethylsulfonyl)carbamimidothioate (PubChem CID 15978376) has the molecular formula C3H7ClN2O2S2 and a molecular weight of 202.69 g/mol. Its IUPAC name is methyl N'-(chloromethylsulfonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(chloromethylsulfonyl)carbamimidothioate
PubChem CID15978376
Molecular FormulaC3H7ClN2O2S2
Molecular Weight202.69 g/mol
Exact Mass201.96
IUPAC Namemethyl N'-(chloromethylsulfonyl)carbamimidothioate
SMILESCS/C(N)=N\S(=O)(=O)CCl
InChIInChI=1S/C3H7ClN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6)
InChIKeyFICSLODRLQJDRO-UHFFFAOYSA-N
XLogP0.19
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(chloromethylsulfonyl)carbamimidothioate?
The IUPAC name of methyl N'-(chloromethylsulfonyl)carbamimidothioate (CID 15978376) is methyl N'-(chloromethylsulfonyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(chloromethylsulfonyl)carbamimidothioate?
The canonical SMILES for methyl N'-(chloromethylsulfonyl)carbamimidothioate is CS/C(N)=N\S(=O)(=O)CCl.
What is the InChIKey of methyl N'-(chloromethylsulfonyl)carbamimidothioate?
The InChIKey is FICSLODRLQJDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6).
What are the key properties of methyl N'-(chloromethylsulfonyl)carbamimidothioate?
methyl N'-(chloromethylsulfonyl)carbamimidothioate has a molecular weight of 202.69 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(chloromethylsulfonyl)carbamimidothioate is sourced from PubChem (CID 15978376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).