4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane

C11H20ClNS — CID 107458334

IUPAC4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(C/C=C/CCl)CCS1
InChIInChI=1S/C11H20ClNS/c1-11(2)5-8-13(9-10-14-11)7-4-3-6-12/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyNLHIPQZEIDSBAN-ONEGZZNKSA-N
MW233.81 g/mol
LogP3.00
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane

4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458334) has the molecular formula C11H20ClNS and a molecular weight of 233.81 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458334
Molecular FormulaC11H20ClNS
Molecular Weight233.81 g/mol
Exact Mass233.10
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(C/C=C/CCl)CCS1
InChIInChI=1S/C11H20ClNS/c1-11(2)5-8-13(9-10-14-11)7-4-3-6-12/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyNLHIPQZEIDSBAN-ONEGZZNKSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.81
LogP ≤ 53.00
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]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane (CID 107458334) is 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(C/C=C/CCl)CCS1.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is NLHIPQZEIDSBAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H20ClNS/c1-11(2)5-8-13(9-10-14-11)7-4-3-6-12/h3-4H,5-10H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane?
4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 233.81 g/mol, XLogP of 3.00, 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]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).