4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide

C8H14ClNO2S — CID 77051081

IUPAC4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC=CCCl)CC1
InChIInChI=1S/C8H14ClNO2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-8H2
InChIKeyKYKUQTGCDVPQBB-UHFFFAOYSA-N
MW223.72 g/mol
LogP0.51
Rot. Bonds3

About 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide

4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 77051081) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide
PubChem CID77051081
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC Name4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC=CCCl)CC1
InChIInChI=1S/C8H14ClNO2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-8H2
InChIKeyKYKUQTGCDVPQBB-UHFFFAOYSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide (CID 77051081) is 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(CC=CCCl)CC1.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is KYKUQTGCDVPQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-8H2.
What are the key properties of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide?
4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 223.72 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 77051081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).