2-[(2S)-2-methyloctyl]-1,3-dithiane

C13H26S2 — CID 11447987

IUPAC2-[(2S)-2-methyloctyl]-1,3-dithiane
SMILESCCCCCC[C@H](C)CC1SCCCS1
InChIInChI=1S/C13H26S2/c1-3-4-5-6-8-12(2)11-13-14-9-7-10-15-13/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyIGRYPMXLIIYWFX-LBPRGKRZSA-N
MW246.48 g/mol
LogP5.18
Rot. Bonds7

About 2-[(2S)-2-methyloctyl]-1,3-dithiane

2-[(2S)-2-methyloctyl]-1,3-dithiane (PubChem CID 11447987) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 2-[(2S)-2-methyloctyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-2-methyloctyl]-1,3-dithiane
PubChem CID11447987
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name2-[(2S)-2-methyloctyl]-1,3-dithiane
SMILESCCCCCC[C@H](C)CC1SCCCS1
InChIInChI=1S/C13H26S2/c1-3-4-5-6-8-12(2)11-13-14-9-7-10-15-13/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyIGRYPMXLIIYWFX-LBPRGKRZSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.18
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-(2-methylbutyl)-1,3-dithiane
CID 19349487
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
2-methyltridecylcyclopropane
CID 123424034
(9R)-9-methylicosane
CID 170848391
7,17-dimethylpentacosane
CID 56936202
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyloctyl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-2-methyloctyl]-1,3-dithiane (CID 11447987) is 2-[(2S)-2-methyloctyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-2-methyloctyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-2-methyloctyl]-1,3-dithiane is CCCCCC[C@H](C)CC1SCCCS1.
What is the InChIKey of 2-[(2S)-2-methyloctyl]-1,3-dithiane?
The InChIKey is IGRYPMXLIIYWFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26S2/c1-3-4-5-6-8-12(2)11-13-14-9-7-10-15-13/h12-13H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methyloctyl]-1,3-dithiane?
2-[(2S)-2-methyloctyl]-1,3-dithiane has a molecular weight of 246.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyloctyl]-1,3-dithiane is sourced from PubChem (CID 11447987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).