4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide

C10H19NOS — CID 131233873

IUPAC4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide
SMILESC/C=C/CN1CCC(C)S(=O)CC1
InChIInChI=1S/C10H19NOS/c1-3-4-6-11-7-5-10(2)13(12)9-8-11/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyUUFGTZVKKOZQJE-ONEGZZNKSA-N
MW201.33 g/mol
LogP1.41
Rot. Bonds2

About 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide

4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 131233873) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide
PubChem CID131233873
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide
SMILESC/C=C/CN1CCC(C)S(=O)CC1
InChIInChI=1S/C10H19NOS/c1-3-4-6-11-7-5-10(2)13(12)9-8-11/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyUUFGTZVKKOZQJE-ONEGZZNKSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide (CID 131233873) is 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide is C/C=C/CN1CCC(C)S(=O)CC1.
What is the InChIKey of 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is UUFGTZVKKOZQJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19NOS/c1-3-4-6-11-7-5-10(2)13(12)9-8-11/h3-4,10H,5-9H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide?
4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide has a molecular weight of 201.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 131233873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).