2,2-dimethylhept-6-ene-3-thione

C9H16S — CID 71443166

IUPAC2,2-dimethylhept-6-ene-3-thione
SMILESC=CCCC(=S)C(C)(C)C
InChIInChI=1S/C9H16S/c1-5-6-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyRJFUEXBZQXSXTI-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.37
Rot. Bonds3

About 2,2-dimethylhept-6-ene-3-thione

2,2-dimethylhept-6-ene-3-thione (PubChem CID 71443166) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 2,2-dimethylhept-6-ene-3-thione.

Molecular Properties

Compound Name2,2-dimethylhept-6-ene-3-thione
PubChem CID71443166
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name2,2-dimethylhept-6-ene-3-thione
SMILESC=CCCC(=S)C(C)(C)C
InChIInChI=1S/C9H16S/c1-5-6-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyRJFUEXBZQXSXTI-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhept-6-ene-3-thione?
The IUPAC name of 2,2-dimethylhept-6-ene-3-thione (CID 71443166) is 2,2-dimethylhept-6-ene-3-thione.
What is the SMILES notation for 2,2-dimethylhept-6-ene-3-thione?
The canonical SMILES for 2,2-dimethylhept-6-ene-3-thione is C=CCCC(=S)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhept-6-ene-3-thione?
The InChIKey is RJFUEXBZQXSXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-5-6-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 2,2-dimethylhept-6-ene-3-thione?
2,2-dimethylhept-6-ene-3-thione has a molecular weight of 156.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhept-6-ene-3-thione is sourced from PubChem (CID 71443166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).