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

C12H22S2 — CID 143716604

IUPAC5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCC1=C(C)SCCS1
InChIInChI=1S/C12H22S2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h3-10H2,1-2H3
InChIKeyUPQQHDUZIFMNEN-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.06
Rot. Bonds6

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

5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine (PubChem CID 143716604) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine
PubChem CID143716604
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCC1=C(C)SCCS1
InChIInChI=1S/C12H22S2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h3-10H2,1-2H3
InChIKeyUPQQHDUZIFMNEN-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.44
LogP ≤ 55.06
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-heptyl-6-methyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine (CID 143716604) is 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine is CCCCCCCC1=C(C)SCCS1.
What is the InChIKey of 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine?
The InChIKey is UPQQHDUZIFMNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h3-10H2,1-2H3.
What are the key properties of 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine?
5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine has a molecular weight of 230.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-6-methyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 143716604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).