3,5,5-trimethylcyclohex-2-ene-1-thione

C9H14S — CID 587448

IUPAC3,5,5-trimethylcyclohex-2-ene-1-thione
SMILESCC1=CC(=S)CC(C)(C)C1
InChIInChI=1S/C9H14S/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKeyHSIJIQCRRNEKDV-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.12
Rot. Bonds

About 3,5,5-trimethylcyclohex-2-ene-1-thione

3,5,5-trimethylcyclohex-2-ene-1-thione (PubChem CID 587448) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3,5,5-trimethylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name3,5,5-trimethylcyclohex-2-ene-1-thione
PubChem CID587448
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3,5,5-trimethylcyclohex-2-ene-1-thione
SMILESCC1=CC(=S)CC(C)(C)C1
InChIInChI=1S/C9H14S/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKeyHSIJIQCRRNEKDV-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, trimethyl-
CID 79032
Cyclohexene, 1,4,4-trimethyl-
CID 137927
2,3,3-Trimethylcyclohexene
CID 522358
5-Dimethyl-3-cyclohexene-1-thione
CID 129878956
Cyclohexene, 1,4-dimethyl-4-(1-methylethenyl)
CID 524203
2-Cyclohex-2-en-1-yl-3,3-dimethylbut-1-ene-1-thione
CID 12522285
3-Mercapto-5,5-dimethyl-2-cyclohexenethione
CID 12555821
Methylidene-(3,5,5-trimethylcyclohex-2-en-1-ylidene)-lambda4-sulfane
CID 134878019
Cyclohexene, 1,5-dimethyl-5-(1-methylethenyl)
CID 524204
3,6,6-Trimethyl-2-cyclohexenethione
CID 534150
2-Cyclopentene-1-thione, 2,3,4,4-tetramethyl-
CID 542241
3,4,4-Trimethylcyclopent-2-ene-1-thione
CID 71436821

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylcyclohex-2-ene-1-thione?
The IUPAC name of 3,5,5-trimethylcyclohex-2-ene-1-thione (CID 587448) is 3,5,5-trimethylcyclohex-2-ene-1-thione.
What is the SMILES notation for 3,5,5-trimethylcyclohex-2-ene-1-thione?
The canonical SMILES for 3,5,5-trimethylcyclohex-2-ene-1-thione is CC1=CC(=S)CC(C)(C)C1.
What is the InChIKey of 3,5,5-trimethylcyclohex-2-ene-1-thione?
The InChIKey is HSIJIQCRRNEKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3.
What are the key properties of 3,5,5-trimethylcyclohex-2-ene-1-thione?
3,5,5-trimethylcyclohex-2-ene-1-thione has a molecular weight of 154.28 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylcyclohex-2-ene-1-thione is sourced from PubChem (CID 587448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).