4-ethenyl-2,4,6-trimethylheptane-2-thiol

C12H24S — CID 130348472

IUPAC4-ethenyl-2,4,6-trimethylheptane-2-thiol
SMILESC=CC(C)(CC(C)C)CC(C)(C)S
InChIInChI=1S/C12H24S/c1-7-12(6,8-10(2)3)9-11(4,5)13/h7,10,13H,1,8-9H2,2-6H3
InChIKeyLHEILIZNHUELJI-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.32
Rot. Bonds5

About 4-ethenyl-2,4,6-trimethylheptane-2-thiol

4-ethenyl-2,4,6-trimethylheptane-2-thiol (PubChem CID 130348472) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 4-ethenyl-2,4,6-trimethylheptane-2-thiol.

Molecular Properties

Compound Name4-ethenyl-2,4,6-trimethylheptane-2-thiol
PubChem CID130348472
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name4-ethenyl-2,4,6-trimethylheptane-2-thiol
SMILESC=CC(C)(CC(C)C)CC(C)(C)S
InChIInChI=1S/C12H24S/c1-7-12(6,8-10(2)3)9-11(4,5)13/h7,10,13H,1,8-9H2,2-6H3
InChIKeyLHEILIZNHUELJI-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-Dimethyl-2-propenyl)cyclohexane-1-thiol
CID 11344421
5-Ethenylnonane-5-thiol
CID 18982536
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
4-Ethenyl-2,2-dimethylheptane
CID 22107351
3,3,4-Trimethyloct-1-ene
CID 22672416
3,3,7-Trimethyloct-1-ene
CID 53721623
5,5,7-Trimethyloct-1-ene
CID 53983961
4,4,7-Trimethyloct-1-ene
CID 55275487
3,3,5,5-Tetramethyloct-1-ene
CID 71373332
2,4,6,6-Tetramethylhept-1-ene-4-thiol
CID 89225058
1-(1-Methylcycloundecyl)ethenethiol
CID 89404396
3-Ethyl-3,6,6-trimethylocta-1,7-diene
CID 90799768

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,4,6-trimethylheptane-2-thiol?
The IUPAC name of 4-ethenyl-2,4,6-trimethylheptane-2-thiol (CID 130348472) is 4-ethenyl-2,4,6-trimethylheptane-2-thiol.
What is the SMILES notation for 4-ethenyl-2,4,6-trimethylheptane-2-thiol?
The canonical SMILES for 4-ethenyl-2,4,6-trimethylheptane-2-thiol is C=CC(C)(CC(C)C)CC(C)(C)S.
What is the InChIKey of 4-ethenyl-2,4,6-trimethylheptane-2-thiol?
The InChIKey is LHEILIZNHUELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-7-12(6,8-10(2)3)9-11(4,5)13/h7,10,13H,1,8-9H2,2-6H3.
What are the key properties of 4-ethenyl-2,4,6-trimethylheptane-2-thiol?
4-ethenyl-2,4,6-trimethylheptane-2-thiol has a molecular weight of 200.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,4,6-trimethylheptane-2-thiol is sourced from PubChem (CID 130348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).