2-nonyl-1,3-dithiane

C13H26S2 — CID 577314

IUPAC2-nonyl-1,3-dithiane
SMILESCCCCCCCCCC1SCCCS1
InChIInChI=1S/C13H26S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h13H,2-12H2,1H3
InChIKeyNHPYBIUBTUGLCM-UHFFFAOYSA-N
MW246.48 g/mol
LogP5.32
Rot. Bonds8

About 2-nonyl-1,3-dithiane

2-nonyl-1,3-dithiane (PubChem CID 577314) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 2-nonyl-1,3-dithiane.

Molecular Properties

Compound Name2-nonyl-1,3-dithiane
PubChem CID577314
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name2-nonyl-1,3-dithiane
SMILESCCCCCCCCCC1SCCCS1
InChIInChI=1S/C13H26S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h13H,2-12H2,1H3
InChIKeyNHPYBIUBTUGLCM-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
2-(5-chloropentyl)-1,3-dithiane
CID 134895148
2-tetradecyl-1,3,5-trithiane
CID 154127290
5-chloro-2-hexyl-1,3-dithiane
CID 3036570
2-[(2S)-2-methyloctyl]-1,3-dithiane
CID 11447987
2-dodecylthiane
CID 14420052
2-nonylthietane
CID 21487379
2-nonyl-1,3-thiazinane;hydrochloride
CID 3061409
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
CID 135080437

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1,3-dithiane?
The IUPAC name of 2-nonyl-1,3-dithiane (CID 577314) is 2-nonyl-1,3-dithiane.
What is the SMILES notation for 2-nonyl-1,3-dithiane?
The canonical SMILES for 2-nonyl-1,3-dithiane is CCCCCCCCCC1SCCCS1.
What is the InChIKey of 2-nonyl-1,3-dithiane?
The InChIKey is NHPYBIUBTUGLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h13H,2-12H2,1H3.
What are the key properties of 2-nonyl-1,3-dithiane?
2-nonyl-1,3-dithiane has a molecular weight of 246.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,3-dithiane is sourced from PubChem (CID 577314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).