4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide

C8H13NO2S — CID 123468682

IUPAC4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide
SMILESC=CC(=C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h3H,1-2,4-7H2
InChIKeyYARWQMZHZHLHJM-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.42
Rot. Bonds2

About 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide

4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 123468682) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide
PubChem CID123468682
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide
SMILESC=CC(=C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h3H,1-2,4-7H2
InChIKeyYARWQMZHZHLHJM-UHFFFAOYSA-N
XLogP0.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.42
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

4-Allyl-1lambda6,4-thiazinane-1,1-dione
CID 2735276
4-[(E)-prop-1-enyl]-1,4-thiazinane 1,1-dioxide
CID 58283414
4-Methyl-4-prop-2-enyl-1,4-thiazinan-4-ium 1,1-dioxide
CID 59019154
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
4-Prop-1-enyl-1,4-thiazinane 1,1-dioxide
CID 76740437
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
7-Buta-1,3-dien-2-yl-4lambda6-thia-7-azaspiro[2.5]octane 4,4-dioxide
CID 123490073
4-Penta-1,3-dien-3-yl-1,4-thiazinane 1,1-dioxide
CID 123532534
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

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide (CID 123468682) is 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide is C=CC(=C)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is YARWQMZHZHLHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-8(2)9-4-6-12(10,11)7-5-9/h3H,1-2,4-7H2.
What are the key properties of 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide?
4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 187.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 123468682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).