4-(chloromethylsulfonyl)-1,4-thiazepane

C6H12ClNO2S2 — CID 63666027

IUPAC4-(chloromethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CCl)N1CCCSCC1
InChIInChI=1S/C6H12ClNO2S2/c7-6-12(9,10)8-2-1-4-11-5-3-8/h1-6H2
InChIKeyKVPJWCLQVQNHTE-UHFFFAOYSA-N
MW229.75 g/mol
LogP0.95
Rot. Bonds2

About 4-(chloromethylsulfonyl)-1,4-thiazepane

4-(chloromethylsulfonyl)-1,4-thiazepane (PubChem CID 63666027) has the molecular formula C6H12ClNO2S2 and a molecular weight of 229.75 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)-1,4-thiazepane
PubChem CID63666027
Molecular FormulaC6H12ClNO2S2
Molecular Weight229.75 g/mol
Exact Mass229.00
IUPAC Name4-(chloromethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CCl)N1CCCSCC1
InChIInChI=1S/C6H12ClNO2S2/c7-6-12(9,10)8-2-1-4-11-5-3-8/h1-6H2
InChIKeyKVPJWCLQVQNHTE-UHFFFAOYSA-N
XLogP0.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)-1,4-thiazepane?
The IUPAC name of 4-(chloromethylsulfonyl)-1,4-thiazepane (CID 63666027) is 4-(chloromethylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 4-(chloromethylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 4-(chloromethylsulfonyl)-1,4-thiazepane is O=S(=O)(CCl)N1CCCSCC1.
What is the InChIKey of 4-(chloromethylsulfonyl)-1,4-thiazepane?
The InChIKey is KVPJWCLQVQNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2S2/c7-6-12(9,10)8-2-1-4-11-5-3-8/h1-6H2.
What are the key properties of 4-(chloromethylsulfonyl)-1,4-thiazepane?
4-(chloromethylsulfonyl)-1,4-thiazepane has a molecular weight of 229.75 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 63666027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).