(2,4,6-tritert-butylcyclohexylidene)methanethione

C19H34S — CID 12772282

IUPAC(2,4,6-tritert-butylcyclohexylidene)methanethione
SMILESCC(C)(C)C1CC(C(C)(C)C)C(=C=S)C(C(C)(C)C)C1
InChIInChI=1S/C19H34S/c1-17(2,3)13-10-15(18(4,5)6)14(12-20)16(11-13)19(7,8)9/h13,15-16H,10-11H2,1-9H3
InChIKeyRZRBUPXAUKTBOO-UHFFFAOYSA-N
MW294.55 g/mol
LogP6.29
Rot. Bonds

About (2,4,6-tritert-butylcyclohexylidene)methanethione

(2,4,6-tritert-butylcyclohexylidene)methanethione (PubChem CID 12772282) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is (2,4,6-tritert-butylcyclohexylidene)methanethione.

Molecular Properties

Compound Name(2,4,6-tritert-butylcyclohexylidene)methanethione
PubChem CID12772282
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name(2,4,6-tritert-butylcyclohexylidene)methanethione
SMILESCC(C)(C)C1CC(C(C)(C)C)C(=C=S)C(C(C)(C)C)C1
InChIInChI=1S/C19H34S/c1-17(2,3)13-10-15(18(4,5)6)14(12-20)16(11-13)19(7,8)9/h13,15-16H,10-11H2,1-9H3
InChIKeyRZRBUPXAUKTBOO-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.29
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 (2,4,6-tritert-butylcyclohexylidene)methanethione?
The IUPAC name of (2,4,6-tritert-butylcyclohexylidene)methanethione (CID 12772282) is (2,4,6-tritert-butylcyclohexylidene)methanethione.
What is the SMILES notation for (2,4,6-tritert-butylcyclohexylidene)methanethione?
The canonical SMILES for (2,4,6-tritert-butylcyclohexylidene)methanethione is CC(C)(C)C1CC(C(C)(C)C)C(=C=S)C(C(C)(C)C)C1.
What is the InChIKey of (2,4,6-tritert-butylcyclohexylidene)methanethione?
The InChIKey is RZRBUPXAUKTBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S/c1-17(2,3)13-10-15(18(4,5)6)14(12-20)16(11-13)19(7,8)9/h13,15-16H,10-11H2,1-9H3.
What are the key properties of (2,4,6-tritert-butylcyclohexylidene)methanethione?
(2,4,6-tritert-butylcyclohexylidene)methanethione has a molecular weight of 294.55 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylcyclohexylidene)methanethione is sourced from PubChem (CID 12772282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).