4-prop-2-enyl-1,4-thiazepane

C8H15NS — CID 130619124

IUPAC4-prop-2-enyl-1,4-thiazepane
SMILESC=CCN1CCCSCC1
InChIInChI=1S/C8H15NS/c1-2-4-9-5-3-7-10-8-6-9/h2H,1,3-8H2
InChIKeyFMFZDZXBSGDDLN-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.61
Rot. Bonds2

About 4-prop-2-enyl-1,4-thiazepane

4-prop-2-enyl-1,4-thiazepane (PubChem CID 130619124) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 4-prop-2-enyl-1,4-thiazepane.

Molecular Properties

Compound Name4-prop-2-enyl-1,4-thiazepane
PubChem CID130619124
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name4-prop-2-enyl-1,4-thiazepane
SMILESC=CCN1CCCSCC1
InChIInChI=1S/C8H15NS/c1-2-4-9-5-3-7-10-8-6-9/h2H,1,3-8H2
InChIKeyFMFZDZXBSGDDLN-UHFFFAOYSA-N
XLogP1.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.61
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-prop-2-enyl-1,4-thiazepane?
The IUPAC name of 4-prop-2-enyl-1,4-thiazepane (CID 130619124) is 4-prop-2-enyl-1,4-thiazepane.
What is the SMILES notation for 4-prop-2-enyl-1,4-thiazepane?
The canonical SMILES for 4-prop-2-enyl-1,4-thiazepane is C=CCN1CCCSCC1.
What is the InChIKey of 4-prop-2-enyl-1,4-thiazepane?
The InChIKey is FMFZDZXBSGDDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-4-9-5-3-7-10-8-6-9/h2H,1,3-8H2.
What are the key properties of 4-prop-2-enyl-1,4-thiazepane?
4-prop-2-enyl-1,4-thiazepane has a molecular weight of 157.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1,4-thiazepane is sourced from PubChem (CID 130619124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).