2-(5-chloropentyl)-1,3-dithiane

C9H17ClS2 — CID 134895148

IUPAC2-(5-chloropentyl)-1,3-dithiane
SMILESClCCCCCC1SCCCS1
InChIInChI=1S/C9H17ClS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2
InChIKeyWDQVBYJATHCGRH-UHFFFAOYSA-N
MW224.82 g/mol
LogP3.98
Rot. Bonds5

About 2-(5-chloropentyl)-1,3-dithiane

2-(5-chloropentyl)-1,3-dithiane (PubChem CID 134895148) has the molecular formula C9H17ClS2 and a molecular weight of 224.82 g/mol. Its IUPAC name is 2-(5-chloropentyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(5-chloropentyl)-1,3-dithiane
PubChem CID134895148
Molecular FormulaC9H17ClS2
Molecular Weight224.82 g/mol
Exact Mass224.05
IUPAC Name2-(5-chloropentyl)-1,3-dithiane
SMILESClCCCCCC1SCCCS1
InChIInChI=1S/C9H17ClS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2
InChIKeyWDQVBYJATHCGRH-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.82
LogP ≤ 53.98
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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Related Compounds

2-Chloro-1,1-bis(ethylsulfanyl)hexane
CID 11806771
2-(3-Chloropropyl)-2-methyl-1,3-dithiane
CID 10443118
1,3-Dithione, 5-chloro-2-hexyl-
CID 3036570
[(4-Chlorobutyl)sulfanyl]cyclohexane
CID 253479
2-(4-Chlorobutyl)-1,3-dithiane
CID 15263512
2-(4-Chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane
CID 15916835
2,5-Dichloro-1,6-bis(2-chloroethylsulfanyl)hexane
CID 21316306
4-Chloro-2-hexylsulfanylbutane-1-thiol
CID 57045112
4-Chloro-1-hexylsulfanylbutane-2-thiol
CID 57061787
2-(3-Chloropropyl)-1,3-dithiane
CID 11084792
2-(10-Chlorodecyl)-1,3-dithiane
CID 11208647
2-(1-Chloropentyl)-1,3-dithiane
CID 11806346

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentyl)-1,3-dithiane?
The IUPAC name of 2-(5-chloropentyl)-1,3-dithiane (CID 134895148) is 2-(5-chloropentyl)-1,3-dithiane.
What is the SMILES notation for 2-(5-chloropentyl)-1,3-dithiane?
The canonical SMILES for 2-(5-chloropentyl)-1,3-dithiane is ClCCCCCC1SCCCS1.
What is the InChIKey of 2-(5-chloropentyl)-1,3-dithiane?
The InChIKey is WDQVBYJATHCGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2.
What are the key properties of 2-(5-chloropentyl)-1,3-dithiane?
2-(5-chloropentyl)-1,3-dithiane has a molecular weight of 224.82 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentyl)-1,3-dithiane is sourced from PubChem (CID 134895148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).