4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide

C11H20ClNOS — CID 130679650

IUPAC4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
SMILESC=C(CCl)CN1CCS(=O)C(C)(C)CC1
InChIInChI=1S/C11H20ClNOS/c1-10(8-12)9-13-5-4-11(2,3)15(14)7-6-13/h1,4-9H2,2-3H3
InChIKeyVVJRODKAHQLLKE-UHFFFAOYSA-N
MW249.81 g/mol
LogP2.01
Rot. Bonds3

About 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide

4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide (PubChem CID 130679650) has the molecular formula C11H20ClNOS and a molecular weight of 249.81 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
PubChem CID130679650
Molecular FormulaC11H20ClNOS
Molecular Weight249.81 g/mol
Exact Mass249.10
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
SMILESC=C(CCl)CN1CCS(=O)C(C)(C)CC1
InChIInChI=1S/C11H20ClNOS/c1-10(8-12)9-13-5-4-11(2,3)15(14)7-6-13/h1,4-9H2,2-3H3
InChIKeyVVJRODKAHQLLKE-UHFFFAOYSA-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-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide (CID 130679650) is 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide is C=C(CCl)CN1CCS(=O)C(C)(C)CC1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
The InChIKey is VVJRODKAHQLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNOS/c1-10(8-12)9-13-5-4-11(2,3)15(14)7-6-13/h1,4-9H2,2-3H3.
What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide?
4-[2-(chloromethyl)prop-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-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130679650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).