4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide

C8H16ClNO2S — CID 118435739

IUPAC4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(CCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H16ClNO2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7H2,1H3
InChIKeyZPHOZFCVDKREFU-UHFFFAOYSA-N
MW225.74 g/mol
LogP0.59
Rot. Bonds2

About 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide

4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 118435739) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID118435739
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CN(CCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H16ClNO2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7H2,1H3
InChIKeyZPHOZFCVDKREFU-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.59
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-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide (CID 118435739) is 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide is CC1CN(CCCl)CCS(=O)(=O)C1.
What is the InChIKey of 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZPHOZFCVDKREFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7H2,1H3.
What are the key properties of 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 225.74 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 118435739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).