5-octyl-2,3-dihydro-1,4-dithiine

C12H22S2 — CID 11020709

IUPAC5-octyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCC1=CSCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14-12/h11H,2-10H2,1H3
InChIKeySWKXDFBXSQVDQG-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.06
Rot. Bonds7

About 5-octyl-2,3-dihydro-1,4-dithiine

5-octyl-2,3-dihydro-1,4-dithiine (PubChem CID 11020709) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 5-octyl-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-octyl-2,3-dihydro-1,4-dithiine
PubChem CID11020709
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name5-octyl-2,3-dihydro-1,4-dithiine
SMILESCCCCCCCCC1=CSCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14-12/h11H,2-10H2,1H3
InChIKeySWKXDFBXSQVDQG-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-octyl-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-octyl-2,3-dihydro-1,4-dithiine (CID 11020709) is 5-octyl-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-octyl-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-octyl-2,3-dihydro-1,4-dithiine is CCCCCCCCC1=CSCCS1.
What is the InChIKey of 5-octyl-2,3-dihydro-1,4-dithiine?
The InChIKey is SWKXDFBXSQVDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14-12/h11H,2-10H2,1H3.
What are the key properties of 5-octyl-2,3-dihydro-1,4-dithiine?
5-octyl-2,3-dihydro-1,4-dithiine has a molecular weight of 230.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 11020709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).