2,4,6,6-tetramethylhept-1-ene-4-thiol

C11H22S — CID 89225058

IUPAC2,4,6,6-tetramethylhept-1-ene-4-thiol
SMILESC=C(C)CC(C)(S)CC(C)(C)C
InChIInChI=1S/C11H22S/c1-9(2)7-11(6,12)8-10(3,4)5/h12H,1,7-8H2,2-6H3
InChIKeyACGHBRZWMCQLLO-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.08
Rot. Bonds3

About 2,4,6,6-tetramethylhept-1-ene-4-thiol

2,4,6,6-tetramethylhept-1-ene-4-thiol (PubChem CID 89225058) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2,4,6,6-tetramethylhept-1-ene-4-thiol.

Molecular Properties

Compound Name2,4,6,6-tetramethylhept-1-ene-4-thiol
PubChem CID89225058
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2,4,6,6-tetramethylhept-1-ene-4-thiol
SMILESC=C(C)CC(C)(S)CC(C)(C)C
InChIInChI=1S/C11H22S/c1-9(2)7-11(6,12)8-10(3,4)5/h12H,1,7-8H2,2-6H3
InChIKeyACGHBRZWMCQLLO-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2,4,6,6-tetramethylhept-1-ene-4-thiol?
The IUPAC name of 2,4,6,6-tetramethylhept-1-ene-4-thiol (CID 89225058) is 2,4,6,6-tetramethylhept-1-ene-4-thiol.
What is the SMILES notation for 2,4,6,6-tetramethylhept-1-ene-4-thiol?
The canonical SMILES for 2,4,6,6-tetramethylhept-1-ene-4-thiol is C=C(C)CC(C)(S)CC(C)(C)C.
What is the InChIKey of 2,4,6,6-tetramethylhept-1-ene-4-thiol?
The InChIKey is ACGHBRZWMCQLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-9(2)7-11(6,12)8-10(3,4)5/h12H,1,7-8H2,2-6H3.
What are the key properties of 2,4,6,6-tetramethylhept-1-ene-4-thiol?
2,4,6,6-tetramethylhept-1-ene-4-thiol has a molecular weight of 186.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,6-tetramethylhept-1-ene-4-thiol is sourced from PubChem (CID 89225058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).