2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane

C17H30OS — CID 90692980

IUPAC2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
SMILESC=S(C)c1ccc(C(=O)C(C)(C)C)cc1.CC.CC
InChIInChI=1S/C13H18OS.2C2H6/c1-13(2,3)12(14)10-6-8-11(9-7-10)15(4)5;2*1-2/h6-9H,4H2,1-3,5H3;2*1-2H3
InChIKeyATODRAONBIPIMD-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.66
Rot. Bonds2

About 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane

2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane (PubChem CID 90692980) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
PubChem CID90692980
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
SMILESC=S(C)c1ccc(C(=O)C(C)(C)C)cc1.CC.CC
InChIInChI=1S/C13H18OS.2C2H6/c1-13(2,3)12(14)10-6-8-11(9-7-10)15(4)5;2*1-2/h6-9H,4H2,1-3,5H3;2*1-2H3
InChIKeyATODRAONBIPIMD-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 145132515
CID 145132515
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
2-bromo-2-methyl-1-(4-methylsulfinylphenyl)propan-1-one
CID 54102066
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
1-[4-[2-amino-3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]phenyl]-2,2-dimethylpropan-1-one
CID 21425486
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
methyl-methylidene-(4-methylphenyl)-λ4-sulfane
CID 59881740
ethane;methyl-methylidene-phenyl-λ4-sulfane
CID 91087934
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane?
The IUPAC name of 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane (CID 90692980) is 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane.
What is the SMILES notation for 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane?
The canonical SMILES for 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane is C=S(C)c1ccc(C(=O)C(C)(C)C)cc1.CC.CC.
What is the InChIKey of 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane?
The InChIKey is ATODRAONBIPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS.2C2H6/c1-13(2,3)12(14)10-6-8-11(9-7-10)15(4)5;2*1-2/h6-9H,4H2,1-3,5H3;2*1-2H3.
What are the key properties of 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane?
2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane has a molecular weight of 282.49 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane is sourced from PubChem (CID 90692980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).