4-(benzenesulfinyl)phenol;2-methylpropane;propane

C19H28O2S — CID 143694404

IUPAC4-(benzenesulfinyl)phenol;2-methylpropane;propane
SMILESCC(C)C.CCC.O=S(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C12H10O2S.C4H10.C3H8/c13-10-6-8-12(9-7-10)15(14)11-4-2-1-3-5-11;1-4(2)3;1-3-2/h1-9,13H;4H,1-3H3;3H2,1-2H3
InChIKeyZHUAZYZUAPIHNT-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.64
Rot. Bonds2

About 4-(benzenesulfinyl)phenol;2-methylpropane;propane

4-(benzenesulfinyl)phenol;2-methylpropane;propane (PubChem CID 143694404) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 4-(benzenesulfinyl)phenol;2-methylpropane;propane.

Molecular Properties

Compound Name4-(benzenesulfinyl)phenol;2-methylpropane;propane
PubChem CID143694404
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name4-(benzenesulfinyl)phenol;2-methylpropane;propane
SMILESCC(C)C.CCC.O=S(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C12H10O2S.C4H10.C3H8/c13-10-6-8-12(9-7-10)15(14)11-4-2-1-3-5-11;1-4(2)3;1-3-2/h1-9,13H;4H,1-3H3;3H2,1-2H3
InChIKeyZHUAZYZUAPIHNT-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
sodium;hydride;4-(4-hydroxyphenyl)sulfinylphenol
CID 173421371
benzene;phenol;propane
CID 157176896
4-(benzenesulfinyl)-N-ethylaniline
CID 53343998
methanol;phenol;propane
CID 91268562
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
4-(2-methylpropylsulfinyl)phenol
CID 130057577
methylsulfinylmethane;phenol
CID 70282164
ethylsulfinylbenzene;palladium
CID 174712422
1-(benzenesulfinyl)-4-fluorobenzene
CID 21200956
benzenesulfinylbenzene;trichloro(methyl)silane
CID 68863151
N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide
CID 70625096

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)phenol;2-methylpropane;propane?
The IUPAC name of 4-(benzenesulfinyl)phenol;2-methylpropane;propane (CID 143694404) is 4-(benzenesulfinyl)phenol;2-methylpropane;propane.
What is the SMILES notation for 4-(benzenesulfinyl)phenol;2-methylpropane;propane?
The canonical SMILES for 4-(benzenesulfinyl)phenol;2-methylpropane;propane is CC(C)C.CCC.O=S(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-(benzenesulfinyl)phenol;2-methylpropane;propane?
The InChIKey is ZHUAZYZUAPIHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S.C4H10.C3H8/c13-10-6-8-12(9-7-10)15(14)11-4-2-1-3-5-11;1-4(2)3;1-3-2/h1-9,13H;4H,1-3H3;3H2,1-2H3.
What are the key properties of 4-(benzenesulfinyl)phenol;2-methylpropane;propane?
4-(benzenesulfinyl)phenol;2-methylpropane;propane has a molecular weight of 320.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)phenol;2-methylpropane;propane is sourced from PubChem (CID 143694404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).