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

C8H14ClNOS — CID 77051237

IUPAC4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC=CCCl)CC1
InChIInChI=1S/C8H14ClNOS/c9-3-1-2-4-10-5-7-12(11)8-6-10/h1-2H,3-8H2
InChIKeyAQQPVSFHZUWKJX-UHFFFAOYSA-N
MW207.73 g/mol
LogP0.85
Rot. Bonds3

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

4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide (PubChem CID 77051237) has the molecular formula C8H14ClNOS and a molecular weight of 207.73 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide
PubChem CID77051237
Molecular FormulaC8H14ClNOS
Molecular Weight207.73 g/mol
Exact Mass207.05
IUPAC Name4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC=CCCl)CC1
InChIInChI=1S/C8H14ClNOS/c9-3-1-2-4-10-5-7-12(11)8-6-10/h1-2H,3-8H2
InChIKeyAQQPVSFHZUWKJX-UHFFFAOYSA-N
XLogP0.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.73
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-oxide?
The IUPAC name of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide (CID 77051237) is 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide is O=S1CCN(CC=CCCl)CC1.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide?
The InChIKey is AQQPVSFHZUWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNOS/c9-3-1-2-4-10-5-7-12(11)8-6-10/h1-2H,3-8H2.
What are the key properties of 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide?
4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide has a molecular weight of 207.73 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 77051237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).