4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane

C9H16ClNS — CID 64682115

IUPAC4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane
SMILESClC/C=C/CN1CCCSCC1
InChIInChI=1S/C9H16ClNS/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-9H2/b2-1+
InChIKeyHOKGGYCLDJJMSV-OWOJBTEDSA-N
MW205.75 g/mol
LogP2.22
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane

4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane (PubChem CID 64682115) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane
PubChem CID64682115
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane
SMILESClC/C=C/CN1CCCSCC1
InChIInChI=1S/C9H16ClNS/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-9H2/b2-1+
InChIKeyHOKGGYCLDJJMSV-OWOJBTEDSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane (CID 64682115) is 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane is ClC/C=C/CN1CCCSCC1.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane?
The InChIKey is HOKGGYCLDJJMSV-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNS/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-2H,3-9H2/b2-1+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane?
4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane has a molecular weight of 205.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane is sourced from PubChem (CID 64682115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).