2-[(E)-oct-1-enyl]-1,3-dithiane

C12H22S2 — CID 11128131

IUPAC2-[(E)-oct-1-enyl]-1,3-dithiane
SMILESCCCCCC/C=C/C1SCCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7+
InChIKeyNHBYKTSBZAZPPX-VQHVLOKHSA-N
MW230.44 g/mol
LogP4.71
Rot. Bonds6

About 2-[(E)-oct-1-enyl]-1,3-dithiane

2-[(E)-oct-1-enyl]-1,3-dithiane (PubChem CID 11128131) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-[(E)-oct-1-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-oct-1-enyl]-1,3-dithiane
PubChem CID11128131
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-[(E)-oct-1-enyl]-1,3-dithiane
SMILESCCCCCC/C=C/C1SCCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7+
InChIKeyNHBYKTSBZAZPPX-VQHVLOKHSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pentylthiapyran
CID 526620
Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
CID 5468236
2-(4-Methylpent-3-enyl)-1,3-dithiane
CID 15059664
3-Ethylsulfanylcyclohexene
CID 10975594
2-Heptyl-3,6-dihydro-2H-thiopyran
CID 14175376
2-n-Propyl-3,6-dihydro-2h-thiapyran
CID 15130795
2-Heptyl-2,5-dihydrothiophene
CID 57702304
2-(Hex-5-en-1-yl)-1,3-dithiane
CID 13244445
1-Octylsulfanylcyclohexene
CID 10537260
2-[(E)-pent-1-enyl]-1,3-dithiane
CID 11041517
2-[(Z)-oct-2-enyl]-1,3-dithiane
CID 11117877

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-oct-1-enyl]-1,3-dithiane?
The IUPAC name of 2-[(E)-oct-1-enyl]-1,3-dithiane (CID 11128131) is 2-[(E)-oct-1-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-oct-1-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-oct-1-enyl]-1,3-dithiane is CCCCCC/C=C/C1SCCCS1.
What is the InChIKey of 2-[(E)-oct-1-enyl]-1,3-dithiane?
The InChIKey is NHBYKTSBZAZPPX-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7+.
What are the key properties of 2-[(E)-oct-1-enyl]-1,3-dithiane?
2-[(E)-oct-1-enyl]-1,3-dithiane has a molecular weight of 230.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-oct-1-enyl]-1,3-dithiane is sourced from PubChem (CID 11128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).