2-(10-chlorodecyl)-1,3-dithiane

C14H27ClS2 — CID 11208647

IUPAC2-(10-chlorodecyl)-1,3-dithiane
SMILESClCCCCCCCCCCC1SCCCS1
InChIInChI=1S/C14H27ClS2/c15-11-8-6-4-2-1-3-5-7-10-14-16-12-9-13-17-14/h14H,1-13H2
InChIKeyIICJAIRDJAYZMB-UHFFFAOYSA-N
MW294.96 g/mol
LogP5.93
Rot. Bonds10

About 2-(10-chlorodecyl)-1,3-dithiane

2-(10-chlorodecyl)-1,3-dithiane (PubChem CID 11208647) has the molecular formula C14H27ClS2 and a molecular weight of 294.96 g/mol. Its IUPAC name is 2-(10-chlorodecyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(10-chlorodecyl)-1,3-dithiane
PubChem CID11208647
Molecular FormulaC14H27ClS2
Molecular Weight294.96 g/mol
Exact Mass294.12
IUPAC Name2-(10-chlorodecyl)-1,3-dithiane
SMILESClCCCCCCCCCCC1SCCCS1
InChIInChI=1S/C14H27ClS2/c15-11-8-6-4-2-1-3-5-7-10-14-16-12-9-13-17-14/h14H,1-13H2
InChIKeyIICJAIRDJAYZMB-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.96
LogP ≤ 55.93
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-(10-chlorodecyl)-1,3-dithiane?
The IUPAC name of 2-(10-chlorodecyl)-1,3-dithiane (CID 11208647) is 2-(10-chlorodecyl)-1,3-dithiane.
What is the SMILES notation for 2-(10-chlorodecyl)-1,3-dithiane?
The canonical SMILES for 2-(10-chlorodecyl)-1,3-dithiane is ClCCCCCCCCCCC1SCCCS1.
What is the InChIKey of 2-(10-chlorodecyl)-1,3-dithiane?
The InChIKey is IICJAIRDJAYZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClS2/c15-11-8-6-4-2-1-3-5-7-10-14-16-12-9-13-17-14/h14H,1-13H2.
What are the key properties of 2-(10-chlorodecyl)-1,3-dithiane?
2-(10-chlorodecyl)-1,3-dithiane has a molecular weight of 294.96 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-chlorodecyl)-1,3-dithiane is sourced from PubChem (CID 11208647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).