2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione

C12H20S — CID 12772276

IUPAC2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione
SMILESCC(C)(C)C(=C=S)C1CCCCC1
InChIInChI=1S/C12H20S/c1-12(2,3)11(9-13)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3
InChIKeyHNJHGKLVQDZINH-UHFFFAOYSA-N
MW196.36 g/mol
LogP4.14
Rot. Bonds1

About 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione

2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione (PubChem CID 12772276) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione.

Molecular Properties

Compound Name2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione
PubChem CID12772276
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione
SMILESCC(C)(C)C(=C=S)C1CCCCC1
InChIInChI=1S/C12H20S/c1-12(2,3)11(9-13)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3
InChIKeyHNJHGKLVQDZINH-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione?
The IUPAC name of 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione (CID 12772276) is 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione.
What is the SMILES notation for 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione?
The canonical SMILES for 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione is CC(C)(C)C(=C=S)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione?
The InChIKey is HNJHGKLVQDZINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-12(2,3)11(9-13)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3.
What are the key properties of 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione?
2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione has a molecular weight of 196.36 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3,3-dimethylbut-1-ene-1-thione is sourced from PubChem (CID 12772276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).