4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane

C10H19NS — CID 131234746

IUPAC4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane
SMILESC/C=C/CN1CCSCC(C)C1
InChIInChI=1S/C10H19NS/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyKANIQOKBWCGQAB-ONEGZZNKSA-N
MW185.34 g/mol
LogP2.25
Rot. Bonds2

About 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane

4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane (PubChem CID 131234746) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane
PubChem CID131234746
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane
SMILESC/C=C/CN1CCSCC(C)C1
InChIInChI=1S/C10H19NS/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyKANIQOKBWCGQAB-ONEGZZNKSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.25
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]-6-methyl-1,4-thiazepane?
The IUPAC name of 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane (CID 131234746) is 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane is C/C=C/CN1CCSCC(C)C1.
What is the InChIKey of 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane?
The InChIKey is KANIQOKBWCGQAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19NS/c1-3-4-5-11-6-7-12-9-10(2)8-11/h3-4,10H,5-9H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane?
4-[(E)-but-2-enyl]-6-methyl-1,4-thiazepane has a molecular weight of 185.34 g/mol, XLogP of 2.25, 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]-6-methyl-1,4-thiazepane is sourced from PubChem (CID 131234746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).