2,3,5-tributyl-6-propyl-1,4-dithiine

C19H34S2 — CID 163545088

IUPAC2,3,5-tributyl-6-propyl-1,4-dithiine
SMILESCCCCC1=C(CCC)SC(CCCC)=C(CCCC)S1
InChIInChI=1S/C19H34S2/c1-5-9-13-17-16(12-8-4)20-18(14-10-6-2)19(21-17)15-11-7-3/h5-15H2,1-4H3
InChIKeyFEJPHIBSVBQDKV-UHFFFAOYSA-N
MW326.62 g/mol
LogP8.26
Rot. Bonds11

About 2,3,5-tributyl-6-propyl-1,4-dithiine

2,3,5-tributyl-6-propyl-1,4-dithiine (PubChem CID 163545088) has the molecular formula C19H34S2 and a molecular weight of 326.62 g/mol. Its IUPAC name is 2,3,5-tributyl-6-propyl-1,4-dithiine.

Molecular Properties

Compound Name2,3,5-tributyl-6-propyl-1,4-dithiine
PubChem CID163545088
Molecular FormulaC19H34S2
Molecular Weight326.62 g/mol
Exact Mass326.21
IUPAC Name2,3,5-tributyl-6-propyl-1,4-dithiine
SMILESCCCCC1=C(CCC)SC(CCCC)=C(CCCC)S1
InChIInChI=1S/C19H34S2/c1-5-9-13-17-16(12-8-4)20-18(14-10-6-2)19(21-17)15-11-7-3/h5-15H2,1-4H3
InChIKeyFEJPHIBSVBQDKV-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tributyl-6-propyl-1,4-dithiine?
The IUPAC name of 2,3,5-tributyl-6-propyl-1,4-dithiine (CID 163545088) is 2,3,5-tributyl-6-propyl-1,4-dithiine.
What is the SMILES notation for 2,3,5-tributyl-6-propyl-1,4-dithiine?
The canonical SMILES for 2,3,5-tributyl-6-propyl-1,4-dithiine is CCCCC1=C(CCC)SC(CCCC)=C(CCCC)S1.
What is the InChIKey of 2,3,5-tributyl-6-propyl-1,4-dithiine?
The InChIKey is FEJPHIBSVBQDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S2/c1-5-9-13-17-16(12-8-4)20-18(14-10-6-2)19(21-17)15-11-7-3/h5-15H2,1-4H3.
What are the key properties of 2,3,5-tributyl-6-propyl-1,4-dithiine?
2,3,5-tributyl-6-propyl-1,4-dithiine has a molecular weight of 326.62 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tributyl-6-propyl-1,4-dithiine is sourced from PubChem (CID 163545088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).