2,5-dibutyl-1,4-dithiine

C12H20S2 — CID 14270397

IUPAC2,5-dibutyl-1,4-dithiine
SMILESCCCCC1=CSC(CCCC)=CS1
InChIInChI=1S/C12H20S2/c1-3-5-7-11-9-14-12(10-13-11)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyOBEBDIHMJXWTSZ-UHFFFAOYSA-N
MW228.43 g/mol
LogP5.53
Rot. Bonds6

About 2,5-dibutyl-1,4-dithiine

2,5-dibutyl-1,4-dithiine (PubChem CID 14270397) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 2,5-dibutyl-1,4-dithiine.

Molecular Properties

Compound Name2,5-dibutyl-1,4-dithiine
PubChem CID14270397
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name2,5-dibutyl-1,4-dithiine
SMILESCCCCC1=CSC(CCCC)=CS1
InChIInChI=1S/C12H20S2/c1-3-5-7-11-9-14-12(10-13-11)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyOBEBDIHMJXWTSZ-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-1,4-dithiine?
The IUPAC name of 2,5-dibutyl-1,4-dithiine (CID 14270397) is 2,5-dibutyl-1,4-dithiine.
What is the SMILES notation for 2,5-dibutyl-1,4-dithiine?
The canonical SMILES for 2,5-dibutyl-1,4-dithiine is CCCCC1=CSC(CCCC)=CS1.
What is the InChIKey of 2,5-dibutyl-1,4-dithiine?
The InChIKey is OBEBDIHMJXWTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c1-3-5-7-11-9-14-12(10-13-11)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,5-dibutyl-1,4-dithiine?
2,5-dibutyl-1,4-dithiine has a molecular weight of 228.43 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-1,4-dithiine is sourced from PubChem (CID 14270397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).