4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide

C9H16ClNO2S — CID 102885933

IUPAC4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1C/C=C/CCl
InChIInChI=1S/C9H16ClNO2S/c1-9-8-14(12,13)7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyCDCJIYBUVNQPHF-NSCUHMNNSA-N
MW237.75 g/mol
LogP0.90
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide

4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885933) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885933
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1C/C=C/CCl
InChIInChI=1S/C9H16ClNO2S/c1-9-8-14(12,13)7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyCDCJIYBUVNQPHF-NSCUHMNNSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 50.90
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-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885933) is 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1C/C=C/CCl.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is CDCJIYBUVNQPHF-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-9-8-14(12,13)7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 237.75 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).