2,5,6-trimethylhept-6-ene-3-thione

C10H18S — CID 138698395

IUPAC2,5,6-trimethylhept-6-ene-3-thione
SMILESC=C(C)C(C)CC(=S)C(C)C
InChIInChI=1S/C10H18S/c1-7(2)9(5)6-10(11)8(3)4/h8-9H,1,6H2,2-5H3
InChIKeyGDIJDYYWUHVCDE-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.61
Rot. Bonds4

About 2,5,6-trimethylhept-6-ene-3-thione

2,5,6-trimethylhept-6-ene-3-thione (PubChem CID 138698395) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2,5,6-trimethylhept-6-ene-3-thione.

Molecular Properties

Compound Name2,5,6-trimethylhept-6-ene-3-thione
PubChem CID138698395
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2,5,6-trimethylhept-6-ene-3-thione
SMILESC=C(C)C(C)CC(=S)C(C)C
InChIInChI=1S/C10H18S/c1-7(2)9(5)6-10(11)8(3)4/h8-9H,1,6H2,2-5H3
InChIKeyGDIJDYYWUHVCDE-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.61
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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Related Compounds

2,4,6-Trimethyl-1-heptene
CID 55269539
2,5-Dimethyl-4-methylideneheptane
CID 12567277
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2,5-Dimethyl-3-methylideneheptane
CID 53745520
2,4,6-Trimethyl-3-methylideneheptane
CID 58174809
2,4,6,6-Tetramethylhept-1-ene-4-thiol
CID 89225058
6-Methyl-3-methylideneheptane-1-thiol
CID 89360898
(E)-2,6-dimethyloct-6-ene-3-thione
CID 89849283
3-Ethyl-2,6-dimethylhept-1-ene
CID 90967832
2,4-Dimethyl-3-methylideneheptane
CID 91238035
2,6-Dimethyl-4-(2-methylpropyl)hepta-1,6-diene
CID 91326537
2,3,6-Trimethylhept-1-ene
CID 91327354

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethylhept-6-ene-3-thione?
The IUPAC name of 2,5,6-trimethylhept-6-ene-3-thione (CID 138698395) is 2,5,6-trimethylhept-6-ene-3-thione.
What is the SMILES notation for 2,5,6-trimethylhept-6-ene-3-thione?
The canonical SMILES for 2,5,6-trimethylhept-6-ene-3-thione is C=C(C)C(C)CC(=S)C(C)C.
What is the InChIKey of 2,5,6-trimethylhept-6-ene-3-thione?
The InChIKey is GDIJDYYWUHVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7(2)9(5)6-10(11)8(3)4/h8-9H,1,6H2,2-5H3.
What are the key properties of 2,5,6-trimethylhept-6-ene-3-thione?
2,5,6-trimethylhept-6-ene-3-thione has a molecular weight of 170.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethylhept-6-ene-3-thione is sourced from PubChem (CID 138698395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).