2,3,5,6-tetrabutyl-1,4-dithiane

C20H40S2 — CID 20721731

IUPAC2,3,5,6-tetrabutyl-1,4-dithiane
SMILESCCCCC1SC(CCCC)C(CCCC)SC1CCCC
InChIInChI=1S/C20H40S2/c1-5-9-13-17-18(14-10-6-2)22-20(16-12-8-4)19(21-17)15-11-7-3/h17-20H,5-16H2,1-4H3
InChIKeyGUOHJGZWHHSERI-UHFFFAOYSA-N
MW344.67 g/mol
LogP7.70
Rot. Bonds12

About 2,3,5,6-tetrabutyl-1,4-dithiane

2,3,5,6-tetrabutyl-1,4-dithiane (PubChem CID 20721731) has the molecular formula C20H40S2 and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,3,5,6-tetrabutyl-1,4-dithiane.

Molecular Properties

Compound Name2,3,5,6-tetrabutyl-1,4-dithiane
PubChem CID20721731
Molecular FormulaC20H40S2
Molecular Weight344.67 g/mol
Exact Mass344.26
IUPAC Name2,3,5,6-tetrabutyl-1,4-dithiane
SMILESCCCCC1SC(CCCC)C(CCCC)SC1CCCC
InChIInChI=1S/C20H40S2/c1-5-9-13-17-18(14-10-6-2)22-20(16-12-8-4)19(21-17)15-11-7-3/h17-20H,5-16H2,1-4H3
InChIKeyGUOHJGZWHHSERI-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
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methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
(4R,5S)-5-butyl-4-methylthiolane-2-thione
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4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane
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3,6-dibutylcyclohexa-1,4-diene
CID 90992302
2,4,6-tributyl-1,3,5-triazinane
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2-butylthietane
CID 102085907
4-butyl-3-ethyl-5-methyldithiolane
CID 155399041
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
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(2R,3S)-2-ethyl-3-(2-methoxyethyl)thiirane
CID 11355553

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrabutyl-1,4-dithiane?
The IUPAC name of 2,3,5,6-tetrabutyl-1,4-dithiane (CID 20721731) is 2,3,5,6-tetrabutyl-1,4-dithiane.
What is the SMILES notation for 2,3,5,6-tetrabutyl-1,4-dithiane?
The canonical SMILES for 2,3,5,6-tetrabutyl-1,4-dithiane is CCCCC1SC(CCCC)C(CCCC)SC1CCCC.
What is the InChIKey of 2,3,5,6-tetrabutyl-1,4-dithiane?
The InChIKey is GUOHJGZWHHSERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S2/c1-5-9-13-17-18(14-10-6-2)22-20(16-12-8-4)19(21-17)15-11-7-3/h17-20H,5-16H2,1-4H3.
What are the key properties of 2,3,5,6-tetrabutyl-1,4-dithiane?
2,3,5,6-tetrabutyl-1,4-dithiane has a molecular weight of 344.67 g/mol, XLogP of 7.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrabutyl-1,4-dithiane is sourced from PubChem (CID 20721731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).