4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide

C9H15NO2S — CID 123532534

IUPAC4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
SMILESC=CC(=CC)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO2S/c1-3-9(4-2)10-5-7-13(11,12)8-6-10/h3-4H,1,5-8H2,2H3
InChIKeyQTBJSOLNWFRDFG-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.81
Rot. Bonds2

About 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide

4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 123532534) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
PubChem CID123532534
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
SMILESC=CC(=CC)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO2S/c1-3-9(4-2)10-5-7-13(11,12)8-6-10/h3-4H,1,5-8H2,2H3
InChIKeyQTBJSOLNWFRDFG-UHFFFAOYSA-N
XLogP0.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid
CID 19808205
4-Methyl-3-methylidene-1,4-thiazinane 1,1-dioxide
CID 59520041
4-Prop-1-en-2-yl-1,4-thiazinane 1,1-dioxide
CID 68271847
copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate
CID 88609835
Ethane;4-methyl-3-methylidene-1,4-thiazinane 1,1-dioxide
CID 90687463
4-(4-Methylpenta-1,3-dien-3-yl)-1,4-thiazinane 1,1-dioxide
CID 123230833
4-Buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide
CID 123468682
4-Hexa-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
CID 123713020
4-But-2-en-2-yl-1,4-thiazinane 1,1-dioxide
CID 123875902
5-ethenyl-4-methyl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-thiazine 1,1-dioxide
CID 129238807
4-[(E)-but-2-enyl]-1,4-thiazinane 1,1-dioxide
CID 131247911
1-ethylsulfonyl-4-[(3E)-penta-1,3-dien-3-yl]piperazine
CID 142591714

Frequently Asked Questions

What is the IUPAC name of 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide (CID 123532534) is 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide is C=CC(=CC)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is QTBJSOLNWFRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-3-9(4-2)10-5-7-13(11,12)8-6-10/h3-4H,1,5-8H2,2H3.
What are the key properties of 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide?
4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 201.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 123532534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).