4-(1,4-thiazepan-4-yl)but-2-en-1-amine

C9H18N2S — CID 77110829

IUPAC4-(1,4-thiazepan-4-yl)but-2-en-1-amine
SMILESNCC=CCN1CCCSCC1
InChIInChI=1S/C9H18N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-10H2
InChIKeyBQXKXKDTJADTNK-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.94
Rot. Bonds3

About 4-(1,4-thiazepan-4-yl)but-2-en-1-amine

4-(1,4-thiazepan-4-yl)but-2-en-1-amine (PubChem CID 77110829) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-yl)but-2-en-1-amine
PubChem CID77110829
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name4-(1,4-thiazepan-4-yl)but-2-en-1-amine
SMILESNCC=CCN1CCCSCC1
InChIInChI=1S/C9H18N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-10H2
InChIKeyBQXKXKDTJADTNK-UHFFFAOYSA-N
XLogP0.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
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-(1,4-thiazepan-4-yl)but-2-en-1-amine?
The IUPAC name of 4-(1,4-thiazepan-4-yl)but-2-en-1-amine (CID 77110829) is 4-(1,4-thiazepan-4-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(1,4-thiazepan-4-yl)but-2-en-1-amine?
The canonical SMILES for 4-(1,4-thiazepan-4-yl)but-2-en-1-amine is NCC=CCN1CCCSCC1.
What is the InChIKey of 4-(1,4-thiazepan-4-yl)but-2-en-1-amine?
The InChIKey is BQXKXKDTJADTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-10H2.
What are the key properties of 4-(1,4-thiazepan-4-yl)but-2-en-1-amine?
4-(1,4-thiazepan-4-yl)but-2-en-1-amine has a molecular weight of 186.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-yl)but-2-en-1-amine is sourced from PubChem (CID 77110829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).