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

C17H32S2 — CID 13203360

IUPAC5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SC(C)CS1
InChIInChI=1S/C17H32S2/c1-4-6-8-10-12-16-17(13-11-9-7-5-2)19-15(3)14-18-16/h15H,4-14H2,1-3H3
InChIKeyVTFYQACVDBZANX-UHFFFAOYSA-N
MW300.58 g/mol
LogP7.01
Rot. Bonds10

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

5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine (PubChem CID 13203360) has the molecular formula C17H32S2 and a molecular weight of 300.58 g/mol. Its IUPAC name is 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine
PubChem CID13203360
Molecular FormulaC17H32S2
Molecular Weight300.58 g/mol
Exact Mass300.19
IUPAC Name5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCC1=C(CCCCCC)SC(C)CS1
InChIInChI=1S/C17H32S2/c1-4-6-8-10-12-16-17(13-11-9-7-5-2)19-15(3)14-18-16/h15H,4-14H2,1-3H3
InChIKeyVTFYQACVDBZANX-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.58
LogP ≤ 57.01
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-methyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine (CID 13203360) is 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine is CCCCCCC1=C(CCCCCC)SC(C)CS1.
What is the InChIKey of 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine?
The InChIKey is VTFYQACVDBZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S2/c1-4-6-8-10-12-16-17(13-11-9-7-5-2)19-15(3)14-18-16/h15H,4-14H2,1-3H3.
What are the key properties of 5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine?
5,6-dihexyl-2-methyl-2,3-dihydro-1,4-dithiine has a molecular weight of 300.58 g/mol, XLogP of 7.01, 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-methyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 13203360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).