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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Related Compounds

CID 169447952
CID 169447952
CID 64680009
CID 64680009
CID 64681286
CID 64681286
CID 71931613
CID 71931613
CID 72004901
CID 72004901
CID 75361676
CID 75361676
CID 77051081
CID 77051081
CID 77051234
CID 77051234
CID 77051237
CID 77051237
CID 77051414
CID 77051414
CID 77135717
CID 77135717
CID 77135848
CID 77135848

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).