4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide

C10H19NO2S — CID 173252975

IUPAC4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide
SMILESCC(C)=CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO2S/c1-10(2)4-6-11-5-3-8-14(12,13)9-7-11/h4H,3,5-9H2,1-2H3
InChIKeyRAEMEGUEVDWATA-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.07
Rot. Bonds2

About 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide

4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 173252975) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide
PubChem CID173252975
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide
SMILESCC(C)=CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO2S/c1-10(2)4-6-11-5-3-8-14(12,13)9-7-11/h4H,3,5-9H2,1-2H3
InChIKeyRAEMEGUEVDWATA-UHFFFAOYSA-N
XLogP1.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide (CID 173252975) is 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide is CC(C)=CCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is RAEMEGUEVDWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2)4-6-11-5-3-8-14(12,13)9-7-11/h4H,3,5-9H2,1-2H3.
What are the key properties of 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide?
4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 217.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 173252975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).