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

C11H20ClNOS — CID 131237496

IUPAC4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
SMILESCC1(C)CCN(C/C=C/CCl)CCS1=O
InChIInChI=1S/C11H20ClNOS/c1-11(2)5-8-13(7-4-3-6-12)9-10-15(11)14/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyXLRKHAUYSKBAAI-ONEGZZNKSA-N
MW249.81 g/mol
LogP2.01
Rot. Bonds3

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

4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide (PubChem CID 131237496) has the molecular formula C11H20ClNOS and a molecular weight of 249.81 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
PubChem CID131237496
Molecular FormulaC11H20ClNOS
Molecular Weight249.81 g/mol
Exact Mass249.10
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
SMILESCC1(C)CCN(C/C=C/CCl)CCS1=O
InChIInChI=1S/C11H20ClNOS/c1-11(2)5-8-13(7-4-3-6-12)9-10-15(11)14/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyXLRKHAUYSKBAAI-ONEGZZNKSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.81
LogP ≤ 52.01
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 1-oxide?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide (CID 131237496) is 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide is CC1(C)CCN(C/C=C/CCl)CCS1=O.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
The InChIKey is XLRKHAUYSKBAAI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H20ClNOS/c1-11(2)5-8-13(7-4-3-6-12)9-10-15(11)14/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 1-oxide?
4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide has a molecular weight of 249.81 g/mol, XLogP of 2.01, 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 1-oxide is sourced from PubChem (CID 131237496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).