butyl-(2-chloroethyl)-prop-2-enylsulfanium

C9H18ClS+ — CID 11833087

IUPACbutyl-(2-chloroethyl)-prop-2-enylsulfanium
SMILESC=CC[S+](CCCl)CCCC
InChIInChI=1S/C9H18ClS/c1-3-5-8-11(7-4-2)9-6-10/h4H,2-3,5-9H2,1H3/q+1
InChIKeyQZBRGRGFDAILKM-UHFFFAOYSA-N
MW193.76 g/mol
LogP2.83
Rot. Bonds7

About butyl-(2-chloroethyl)-prop-2-enylsulfanium

butyl-(2-chloroethyl)-prop-2-enylsulfanium (PubChem CID 11833087) has the molecular formula C9H18ClS+ and a molecular weight of 193.76 g/mol. Its IUPAC name is butyl-(2-chloroethyl)-prop-2-enylsulfanium.

Molecular Properties

Compound Namebutyl-(2-chloroethyl)-prop-2-enylsulfanium
PubChem CID11833087
Molecular FormulaC9H18ClS+
Molecular Weight193.76 g/mol
Exact Mass193.08
IUPAC Namebutyl-(2-chloroethyl)-prop-2-enylsulfanium
SMILESC=CC[S+](CCCl)CCCC
InChIInChI=1S/C9H18ClS/c1-3-5-8-11(7-4-2)9-6-10/h4H,2-3,5-9H2,1H3/q+1
InChIKeyQZBRGRGFDAILKM-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.76
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butyl-(2-chloroethyl)-prop-2-enylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl-(2-chloroethyl)-prop-2-enylsulfanium?
The IUPAC name of butyl-(2-chloroethyl)-prop-2-enylsulfanium (CID 11833087) is butyl-(2-chloroethyl)-prop-2-enylsulfanium.
What is the SMILES notation for butyl-(2-chloroethyl)-prop-2-enylsulfanium?
The canonical SMILES for butyl-(2-chloroethyl)-prop-2-enylsulfanium is C=CC[S+](CCCl)CCCC.
What is the InChIKey of butyl-(2-chloroethyl)-prop-2-enylsulfanium?
The InChIKey is QZBRGRGFDAILKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClS/c1-3-5-8-11(7-4-2)9-6-10/h4H,2-3,5-9H2,1H3/q+1.
What are the key properties of butyl-(2-chloroethyl)-prop-2-enylsulfanium?
butyl-(2-chloroethyl)-prop-2-enylsulfanium has a molecular weight of 193.76 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2-chloroethyl)-prop-2-enylsulfanium is sourced from PubChem (CID 11833087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).