2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane

C13H22S6 — CID 175508397

IUPAC2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane
SMILESCC1SC(C)(SC2CSC2)CSC1(C)SC1CSC1
InChIInChI=1S/C13H22S6/c1-9-13(3,19-11-6-15-7-11)16-8-12(2,17-9)18-10-4-14-5-10/h9-11H,4-8H2,1-3H3
InChIKeyDJUPWGIHUXATHU-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.98
Rot. Bonds4

About 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane

2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane (PubChem CID 175508397) has the molecular formula C13H22S6 and a molecular weight of 370.72 g/mol. Its IUPAC name is 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane.

Molecular Properties

Compound Name2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane
PubChem CID175508397
Molecular FormulaC13H22S6
Molecular Weight370.72 g/mol
Exact Mass370.00
IUPAC Name2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane
SMILESCC1SC(C)(SC2CSC2)CSC1(C)SC1CSC1
InChIInChI=1S/C13H22S6/c1-9-13(3,19-11-6-15-7-11)16-8-12(2,17-9)18-10-4-14-5-10/h9-11H,4-8H2,1-3H3
InChIKeyDJUPWGIHUXATHU-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane
CID 175428279
3,3,4-trimethylthiolane
CID 66729923
(4S)-3,3,4-trimethyldithiolane
CID 178050090
sulfanyl-tris(thietan-3-ylsulfanyl)phosphanium
CID 87267405
CID 58271566
CID 58271566
(2R)-1-fluoro-1,2-dimethylcyclopropane
CID 147738297
ethane;3,3,4-trimethylthiane
CID 144627072
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
3-[bis(thietan-3-yldisulfanyl)methyldisulfanyl]thietane
CID 122441305
3,4,4,5-tetramethylpiperidin-1-amine
CID 170736717
1,2,2,3,4,5,8-heptamethylbicyclo[4.2.0]octane
CID 123287392
(3R,5R)-3,5-dimethylthiomorpholine
CID 13077511

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane?
The IUPAC name of 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane (CID 175508397) is 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane.
What is the SMILES notation for 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane?
The canonical SMILES for 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane is CC1SC(C)(SC2CSC2)CSC1(C)SC1CSC1.
What is the InChIKey of 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane?
The InChIKey is DJUPWGIHUXATHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S6/c1-9-13(3,19-11-6-15-7-11)16-8-12(2,17-9)18-10-4-14-5-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane?
2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane has a molecular weight of 370.72 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-2,5-bis(thietan-3-ylsulfanyl)-1,4-dithiane is sourced from PubChem (CID 175508397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).