2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine

C18H34S2 — CID 20549608

IUPAC2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SC(CC)CS1
InChIInChI=1S/C18H34S2/c1-4-7-9-11-13-17-18(14-12-10-8-5-2)20-16(6-3)15-19-17/h16H,4-15H2,1-3H3
InChIKeyAPGUDOQSOOOBAF-UHFFFAOYSA-N
MW314.60 g/mol
LogP7.40
Rot. Bonds11

About 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine

2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine (PubChem CID 20549608) has the molecular formula C18H34S2 and a molecular weight of 314.60 g/mol. Its IUPAC name is 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine
PubChem CID20549608
Molecular FormulaC18H34S2
Molecular Weight314.60 g/mol
Exact Mass314.21
IUPAC Name2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SC(CC)CS1
InChIInChI=1S/C18H34S2/c1-4-7-9-11-13-17-18(14-12-10-8-5-2)20-16(6-3)15-19-17/h16H,4-15H2,1-3H3
InChIKeyAPGUDOQSOOOBAF-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine (CID 20549608) is 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine is CCCCCCC1=C(CCCCCC)SC(CC)CS1.
What is the InChIKey of 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The InChIKey is APGUDOQSOOOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S2/c1-4-7-9-11-13-17-18(14-12-10-8-5-2)20-16(6-3)15-19-17/h16H,4-15H2,1-3H3.
What are the key properties of 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine?
2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine has a molecular weight of 314.60 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 20549608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).