2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane

C16H30S4 — CID 3335424

IUPAC2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
SMILESC(CCCCC1SCCCS1)CCCC1SCCCS1
InChIInChI=1S/C16H30S4/c1(3-5-9-15-17-11-7-12-18-15)2-4-6-10-16-19-13-8-14-20-16/h15-16H,1-14H2
InChIKeyQSVFVFXGAXUSNY-UHFFFAOYSA-N
MW350.68 g/mol
LogP6.50
Rot. Bonds9

About 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane

2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane (PubChem CID 3335424) has the molecular formula C16H30S4 and a molecular weight of 350.68 g/mol. Its IUPAC name is 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
PubChem CID3335424
Molecular FormulaC16H30S4
Molecular Weight350.68 g/mol
Exact Mass350.12
IUPAC Name2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
SMILESC(CCCCC1SCCCS1)CCCC1SCCCS1
InChIInChI=1S/C16H30S4/c1(3-5-9-15-17-11-7-12-18-15)2-4-6-10-16-19-13-8-14-20-16/h15-16H,1-14H2
InChIKeyQSVFVFXGAXUSNY-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7-Dithiaspiro[5.5]undecane
CID 637995
2-[2-[2-(Thian-2-yl)ethyldisulfanyl]ethyl]thiane
CID 11723677
1,5-Dithiaspiro[5.11]heptadecane
CID 10880259
2-[3-(1,3-Dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
1,5,10,14-Tetrathiadispiro[5.2.59.106]tetracosane
CID 72734911
1,5,12,16-Tetrathiadispiro[5.4.511.86]tetracosane
CID 72734912
1,5,11,15-Tetrathiadispiro[5.3.510.116]hexacosane
CID 72734913
1,5,12,16-Tetrathiadispiro[5.4.511.106]hexacosane
CID 72735089
Di(2-butylthiacyclohexyl) sulfide
CID 129781277
2-Methyl-2-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 12280360
2-Methylsulfanyl-2-(2-methylsulfanylthian-2-yl)thiane
CID 121015001
2-Ethyl-6-[(6-ethylthian-2-yl)methyl]thiane
CID 20633400

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane?
The IUPAC name of 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane (CID 3335424) is 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane.
What is the SMILES notation for 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane?
The canonical SMILES for 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane is C(CCCCC1SCCCS1)CCCC1SCCCS1.
What is the InChIKey of 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane?
The InChIKey is QSVFVFXGAXUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S4/c1(3-5-9-15-17-11-7-12-18-15)2-4-6-10-16-19-13-8-14-20-16/h15-16H,1-14H2.
What are the key properties of 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane?
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane has a molecular weight of 350.68 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane is sourced from PubChem (CID 3335424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).