5-butyl-6-propyl-2,3-dihydro-1,4-dithiine

C11H20S2 — CID 24976139

IUPAC5-butyl-6-propyl-2,3-dihydro-1,4-dithiine
SMILESCCCCC1=C(CCC)SCCS1
InChIInChI=1S/C11H20S2/c1-3-5-7-11-10(6-4-2)12-8-9-13-11/h3-9H2,1-2H3
InChIKeyICWKQBKWAZULAC-UHFFFAOYSA-N
MW216.41 g/mol
LogP4.67
Rot. Bonds5

About 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine

5-butyl-6-propyl-2,3-dihydro-1,4-dithiine (PubChem CID 24976139) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-butyl-6-propyl-2,3-dihydro-1,4-dithiine
PubChem CID24976139
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name5-butyl-6-propyl-2,3-dihydro-1,4-dithiine
SMILESCCCCC1=C(CCC)SCCS1
InChIInChI=1S/C11H20S2/c1-3-5-7-11-10(6-4-2)12-8-9-13-11/h3-9H2,1-2H3
InChIKeyICWKQBKWAZULAC-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine (CID 24976139) is 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine is CCCCC1=C(CCC)SCCS1.
What is the InChIKey of 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine?
The InChIKey is ICWKQBKWAZULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-3-5-7-11-10(6-4-2)12-8-9-13-11/h3-9H2,1-2H3.
What are the key properties of 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine?
5-butyl-6-propyl-2,3-dihydro-1,4-dithiine has a molecular weight of 216.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-propyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 24976139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).