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

C12H22S2 — CID 15438874

IUPAC2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane
SMILESCC(C)=CCCC(C)CC1SCCS1
InChIInChI=1S/C12H22S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3
InChIKeyKMEPWLWAPYPOEG-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.57
Rot. Bonds5

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

2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane (PubChem CID 15438874) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane
PubChem CID15438874
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane
SMILESCC(C)=CCCC(C)CC1SCCS1
InChIInChI=1S/C12H22S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3
InChIKeyKMEPWLWAPYPOEG-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.57
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-dithiolane?
The IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane (CID 15438874) is 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane.
What is the SMILES notation for 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane?
The canonical SMILES for 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane is CC(C)=CCCC(C)CC1SCCS1.
What is the InChIKey of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane?
The InChIKey is KMEPWLWAPYPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3.
What are the key properties of 2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane?
2-(2,6-dimethylhept-5-enyl)-1,3-dithiolane has a molecular weight of 230.44 g/mol, XLogP of 4.57, 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-dithiolane is sourced from PubChem (CID 15438874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).