2-(4-chlorobutyl)-1,3-dithiane

C8H15ClS2 — CID 15263512

IUPAC2-(4-chlorobutyl)-1,3-dithiane
SMILESClCCCCC1SCCCS1
InChIInChI=1S/C8H15ClS2/c9-5-2-1-4-8-10-6-3-7-11-8/h8H,1-7H2
InChIKeyVGSQQLWJVJZWAD-UHFFFAOYSA-N
MW210.79 g/mol
LogP3.59
Rot. Bonds4

About 2-(4-chlorobutyl)-1,3-dithiane

2-(4-chlorobutyl)-1,3-dithiane (PubChem CID 15263512) has the molecular formula C8H15ClS2 and a molecular weight of 210.79 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-1,3-dithiane
PubChem CID15263512
Molecular FormulaC8H15ClS2
Molecular Weight210.79 g/mol
Exact Mass210.03
IUPAC Name2-(4-chlorobutyl)-1,3-dithiane
SMILESClCCCCC1SCCCS1
InChIInChI=1S/C8H15ClS2/c9-5-2-1-4-8-10-6-3-7-11-8/h8H,1-7H2
InChIKeyVGSQQLWJVJZWAD-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.79
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-1,3-dithiane?
The IUPAC name of 2-(4-chlorobutyl)-1,3-dithiane (CID 15263512) is 2-(4-chlorobutyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-chlorobutyl)-1,3-dithiane?
The canonical SMILES for 2-(4-chlorobutyl)-1,3-dithiane is ClCCCCC1SCCCS1.
What is the InChIKey of 2-(4-chlorobutyl)-1,3-dithiane?
The InChIKey is VGSQQLWJVJZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClS2/c9-5-2-1-4-8-10-6-3-7-11-8/h8H,1-7H2.
What are the key properties of 2-(4-chlorobutyl)-1,3-dithiane?
2-(4-chlorobutyl)-1,3-dithiane has a molecular weight of 210.79 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-1,3-dithiane is sourced from PubChem (CID 15263512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).