2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

C16H18O2S — CID 10802297

IUPAC2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CSCc2ccccc2)C(=O)C1
InChIInChI=1S/C16H18O2S/c1-16(2)8-14(17)13(15(18)9-16)11-19-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyNWEHZGOVSJKKDT-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.76
Rot. Bonds3

About 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 10802297) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID10802297
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CSCc2ccccc2)C(=O)C1
InChIInChI=1S/C16H18O2S/c1-16(2)8-14(17)13(15(18)9-16)11-19-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyNWEHZGOVSJKKDT-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
CID 163368977
9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one
CID 138976371
2,6,6-trimethyl-1-(2-phenylethyl)-5,7-dihydroindol-4-one
CID 63464793
2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
CID 102193366
2-amino-1-benzyl-7,7-dimethyl-6,8-dihydroquinoline-4,5-dione
CID 141472503
2-benzyl-7,7-dimethyl-6,8-dihydroquinolin-5-one;hydrochloride
CID 69040452
(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
CID 4090766
5,5-dimethyl-2,3-diphenylcyclohex-2-en-1-one
CID 142736509
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione (CID 10802297) is 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=CSCc2ccccc2)C(=O)C1.
What is the InChIKey of 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NWEHZGOVSJKKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-16(2)8-14(17)13(15(18)9-16)11-19-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione?
2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 274.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 10802297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).