2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane

C17H34O2S2 — CID 14862655

IUPAC2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane
SMILESCCC[C@H](CCCCC[C@H](CC1SCCCS1)OC)OC
InChIInChI=1S/C17H34O2S2/c1-4-9-15(18-2)10-6-5-7-11-16(19-3)14-17-20-12-8-13-21-17/h15-17H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyCGADYUZIJALPSV-HZPDHXFCSA-N
MW334.59 g/mol
LogP5.35
Rot. Bonds12

About 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane

2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane (PubChem CID 14862655) has the molecular formula C17H34O2S2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane
PubChem CID14862655
Molecular FormulaC17H34O2S2
Molecular Weight334.59 g/mol
Exact Mass334.20
IUPAC Name2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane
SMILESCCC[C@H](CCCCC[C@H](CC1SCCCS1)OC)OC
InChIInChI=1S/C17H34O2S2/c1-4-9-15(18-2)10-6-5-7-11-16(19-3)14-17-20-12-8-13-21-17/h15-17H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyCGADYUZIJALPSV-HZPDHXFCSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 55.35
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-(2-nonyl-1,3-dithian-2-yl)propan-1-ol-2,2-D2
CID 44216792
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
1,3-Dithiane, 2-(3-hydroxypentyl)-2-(3-hydroxypropyl)-
CID 593763
1,3-Dithiane, 2-(3-hydroxybutyl)-2-(4-hydroxybutyl)-
CID 593950
1-[2-(4-Hydroxybutyl)-[1,3]dithian-2-yl]pentan-3-ol
CID 598587
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
1-(2-Propoxydecan-3-ylsulfanyl)dodecane
CID 17832866
3,5-Dihexyl-1,4-oxathiane
CID 19349490
4-Heptyl-2-pentyl-1,3-oxathiane
CID 20514300
4-Propyl-2-undecyl-1,3-oxathiane
CID 20514327

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane?
The IUPAC name of 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane (CID 14862655) is 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane?
The canonical SMILES for 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane is CCC[C@H](CCCCC[C@H](CC1SCCCS1)OC)OC.
What is the InChIKey of 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane?
The InChIKey is CGADYUZIJALPSV-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H34O2S2/c1-4-9-15(18-2)10-6-5-7-11-16(19-3)14-17-20-12-8-13-21-17/h15-17H,4-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane?
2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane has a molecular weight of 334.59 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane is sourced from PubChem (CID 14862655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).