2-(2,6-dimethylhept-5-enyl)-1,3-dithiane

C13H24S2 — CID 15470850

IUPAC2-(2,6-dimethylhept-5-enyl)-1,3-dithiane
SMILESCC(C)=CCCC(C)CC1SCCCS1
InChIInChI=1S/C13H24S2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,12-13H,4-5,7-10H2,1-3H3
InChIKeyODRGRTPDKPMVOZ-UHFFFAOYSA-N
MW244.47 g/mol
LogP4.96
Rot. Bonds5

About 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane

2-(2,6-dimethylhept-5-enyl)-1,3-dithiane (PubChem CID 15470850) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,6-dimethylhept-5-enyl)-1,3-dithiane
PubChem CID15470850
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name2-(2,6-dimethylhept-5-enyl)-1,3-dithiane
SMILESCC(C)=CCCC(C)CC1SCCCS1
InChIInChI=1S/C13H24S2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,12-13H,4-5,7-10H2,1-3H3
InChIKeyODRGRTPDKPMVOZ-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane?
The IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane (CID 15470850) is 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane?
The canonical SMILES for 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane is CC(C)=CCCC(C)CC1SCCCS1.
What is the InChIKey of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane?
The InChIKey is ODRGRTPDKPMVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,12-13H,4-5,7-10H2,1-3H3.
What are the key properties of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane?
2-(2,6-dimethylhept-5-enyl)-1,3-dithiane has a molecular weight of 244.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhept-5-enyl)-1,3-dithiane is sourced from PubChem (CID 15470850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).