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

C11H20ClNS — CID 107458333

IUPAC4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane
SMILESC=C(CCl)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H20ClNS/c1-10(8-12)9-13-5-4-11(2,3)14-7-6-13/h1,4-9H2,2-3H3
InChIKeyFGCSIOZUFUJFKJ-UHFFFAOYSA-N
MW233.81 g/mol
LogP3.00
Rot. Bonds3

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

4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458333) has the molecular formula C11H20ClNS and a molecular weight of 233.81 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458333
Molecular FormulaC11H20ClNS
Molecular Weight233.81 g/mol
Exact Mass233.10
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane
SMILESC=C(CCl)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H20ClNS/c1-10(8-12)9-13-5-4-11(2,3)14-7-6-13/h1,4-9H2,2-3H3
InChIKeyFGCSIOZUFUJFKJ-UHFFFAOYSA-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-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane (CID 107458333) is 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane is C=C(CCl)CN1CCSC(C)(C)CC1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is FGCSIOZUFUJFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNS/c1-10(8-12)9-13-5-4-11(2,3)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?
4-[2-(chloromethyl)prop-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-[2-(chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).