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

C16H30S2 — CID 13203359

IUPAC5,6-dihexyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SCCS1
InChIInChI=1S/C16H30S2/c1-3-5-7-9-11-15-16(18-14-13-17-15)12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyZZVIQKZCYRVUSW-UHFFFAOYSA-N
MW286.55 g/mol
LogP6.62
Rot. Bonds10

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

5,6-dihexyl-2,3-dihydro-1,4-dithiine (PubChem CID 13203359) has the molecular formula C16H30S2 and a molecular weight of 286.55 g/mol. Its IUPAC name is 5,6-dihexyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5,6-dihexyl-2,3-dihydro-1,4-dithiine
PubChem CID13203359
Molecular FormulaC16H30S2
Molecular Weight286.55 g/mol
Exact Mass286.18
IUPAC Name5,6-dihexyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SCCS1
InChIInChI=1S/C16H30S2/c1-3-5-7-9-11-15-16(18-14-13-17-15)12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyZZVIQKZCYRVUSW-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.55
LogP ≤ 56.62
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 5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5,6-dihexyl-2,3-dihydro-1,4-dithiine (CID 13203359) is 5,6-dihexyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5,6-dihexyl-2,3-dihydro-1,4-dithiine is CCCCCCC1=C(CCCCCC)SCCS1.
What is the InChIKey of 5,6-dihexyl-2,3-dihydro-1,4-dithiine?
The InChIKey is ZZVIQKZCYRVUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S2/c1-3-5-7-9-11-15-16(18-14-13-17-15)12-10-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of 5,6-dihexyl-2,3-dihydro-1,4-dithiine?
5,6-dihexyl-2,3-dihydro-1,4-dithiine has a molecular weight of 286.55 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihexyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 13203359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).