5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane

C8H14ClNS2 — CID 130708197

IUPAC5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane
SMILESC=C(CCl)CN1CCSSCC1
InChIInChI=1S/C8H14ClNS2/c1-8(6-9)7-10-2-4-11-12-5-3-10/h1-7H2
InChIKeyQBCZJEMLRJOPMC-UHFFFAOYSA-N
MW223.79 g/mol
LogP2.48
Rot. Bonds3

About 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane

5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane (PubChem CID 130708197) has the molecular formula C8H14ClNS2 and a molecular weight of 223.79 g/mol. Its IUPAC name is 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane.

Molecular Properties

Compound Name5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane
PubChem CID130708197
Molecular FormulaC8H14ClNS2
Molecular Weight223.79 g/mol
Exact Mass223.03
IUPAC Name5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane
SMILESC=C(CCl)CN1CCSSCC1
InChIInChI=1S/C8H14ClNS2/c1-8(6-9)7-10-2-4-11-12-5-3-10/h1-7H2
InChIKeyQBCZJEMLRJOPMC-UHFFFAOYSA-N
XLogP2.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane?
The IUPAC name of 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane (CID 130708197) is 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane.
What is the SMILES notation for 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane?
The canonical SMILES for 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane is C=C(CCl)CN1CCSSCC1.
What is the InChIKey of 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane?
The InChIKey is QBCZJEMLRJOPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNS2/c1-8(6-9)7-10-2-4-11-12-5-3-10/h1-7H2.
What are the key properties of 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane?
5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane has a molecular weight of 223.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane is sourced from PubChem (CID 130708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).