2,2,7-trimethyl-7-methylsulfanyloct-4-ene

C12H24S — CID 123712302

IUPAC2,2,7-trimethyl-7-methylsulfanyloct-4-ene
SMILESCSC(C)(C)CC=CCC(C)(C)C
InChIInChI=1S/C12H24S/c1-11(2,3)9-7-8-10-12(4,5)13-6/h7-8H,9-10H2,1-6H3
InChIKeyZDZCYIKHNKKOJA-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.51
Rot. Bonds4

About 2,2,7-trimethyl-7-methylsulfanyloct-4-ene

2,2,7-trimethyl-7-methylsulfanyloct-4-ene (PubChem CID 123712302) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 2,2,7-trimethyl-7-methylsulfanyloct-4-ene.

Molecular Properties

Compound Name2,2,7-trimethyl-7-methylsulfanyloct-4-ene
PubChem CID123712302
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name2,2,7-trimethyl-7-methylsulfanyloct-4-ene
SMILESCSC(C)(C)CC=CCC(C)(C)C
InChIInChI=1S/C12H24S/c1-11(2,3)9-7-8-10-12(4,5)13-6/h7-8H,9-10H2,1-6H3
InChIKeyZDZCYIKHNKKOJA-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,7-trimethyl-7-methylsulfanyloct-4-ene?
The IUPAC name of 2,2,7-trimethyl-7-methylsulfanyloct-4-ene (CID 123712302) is 2,2,7-trimethyl-7-methylsulfanyloct-4-ene.
What is the SMILES notation for 2,2,7-trimethyl-7-methylsulfanyloct-4-ene?
The canonical SMILES for 2,2,7-trimethyl-7-methylsulfanyloct-4-ene is CSC(C)(C)CC=CCC(C)(C)C.
What is the InChIKey of 2,2,7-trimethyl-7-methylsulfanyloct-4-ene?
The InChIKey is ZDZCYIKHNKKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-11(2,3)9-7-8-10-12(4,5)13-6/h7-8H,9-10H2,1-6H3.
What are the key properties of 2,2,7-trimethyl-7-methylsulfanyloct-4-ene?
2,2,7-trimethyl-7-methylsulfanyloct-4-ene has a molecular weight of 200.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-7-methylsulfanyloct-4-ene is sourced from PubChem (CID 123712302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).