3,3,4,4-tetramethylhept-6-ene-2-thiol

C11H21S- — CID 90771726

IUPAC3,3,4,4-tetramethylhept-6-ene-2-thiol
SMILESC=[C-]CC(C)(C)C(C)(C)C(C)S
InChIInChI=1S/C11H21S/c1-7-8-10(3,4)11(5,6)9(2)12/h9,12H,1,8H2,2-6H3/q-1
InChIKeyAHXOTGRRQITIHG-UHFFFAOYSA-N
MW185.36 g/mol
LogP3.74
Rot. Bonds4

About 3,3,4,4-tetramethylhept-6-ene-2-thiol

3,3,4,4-tetramethylhept-6-ene-2-thiol (PubChem CID 90771726) has the molecular formula C11H21S- and a molecular weight of 185.36 g/mol. Its IUPAC name is 3,3,4,4-tetramethylhept-6-ene-2-thiol.

Molecular Properties

Compound Name3,3,4,4-tetramethylhept-6-ene-2-thiol
PubChem CID90771726
Molecular FormulaC11H21S-
Molecular Weight185.36 g/mol
Exact Mass185.14
IUPAC Name3,3,4,4-tetramethylhept-6-ene-2-thiol
SMILESC=[C-]CC(C)(C)C(C)(C)C(C)S
InChIInChI=1S/C11H21S/c1-7-8-10(3,4)11(5,6)9(2)12/h9,12H,1,8H2,2-6H3/q-1
InChIKeyAHXOTGRRQITIHG-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethylhept-6-ene-2-thiol?
The IUPAC name of 3,3,4,4-tetramethylhept-6-ene-2-thiol (CID 90771726) is 3,3,4,4-tetramethylhept-6-ene-2-thiol.
What is the SMILES notation for 3,3,4,4-tetramethylhept-6-ene-2-thiol?
The canonical SMILES for 3,3,4,4-tetramethylhept-6-ene-2-thiol is C=[C-]CC(C)(C)C(C)(C)C(C)S.
What is the InChIKey of 3,3,4,4-tetramethylhept-6-ene-2-thiol?
The InChIKey is AHXOTGRRQITIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21S/c1-7-8-10(3,4)11(5,6)9(2)12/h9,12H,1,8H2,2-6H3/q-1.
What are the key properties of 3,3,4,4-tetramethylhept-6-ene-2-thiol?
3,3,4,4-tetramethylhept-6-ene-2-thiol has a molecular weight of 185.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethylhept-6-ene-2-thiol is sourced from PubChem (CID 90771726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).