4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane

C18H24O3S — CID 159199225

IUPAC4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane
SMILESCC(CC(C)c1ccccc1)c1ccccc1.CSOOO
InChIInChI=1S/C17H20.CH4O3S/c1-14(16-9-5-3-6-10-16)13-15(2)17-11-7-4-8-12-17;1-5-4-3-2/h3-12,14-15H,13H2,1-2H3;2H,1H3
InChIKeyKPBGMSNCWNTQLK-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.67
Rot. Bonds6

About 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane

4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane (PubChem CID 159199225) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane.

Molecular Properties

Compound Name4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane
PubChem CID159199225
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane
SMILESCC(CC(C)c1ccccc1)c1ccccc1.CSOOO
InChIInChI=1S/C17H20.CH4O3S/c1-14(16-9-5-3-6-10-16)13-15(2)17-11-7-4-8-12-17;1-5-4-3-2/h3-12,14-15H,13H2,1-2H3;2H,1H3
InChIKeyKPBGMSNCWNTQLK-UHFFFAOYSA-N
XLogP5.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 18417931
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3-methyl-5-phenylhexan-2-one
CID 22898138
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
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ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
[(4S)-4-methoxyhexan-2-yl]benzene
CID 166439539
CID 87136222
CID 87136222
1-(methylamino)-4-phenylpentan-2-ol
CID 62773320
N-(2-methyl-4-phenylpentylidene)hydroxylamine
CID 88619185

Frequently Asked Questions

What is the IUPAC name of 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane?
The IUPAC name of 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane (CID 159199225) is 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane.
What is the SMILES notation for 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane?
The canonical SMILES for 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane is CC(CC(C)c1ccccc1)c1ccccc1.CSOOO.
What is the InChIKey of 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane?
The InChIKey is KPBGMSNCWNTQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.CH4O3S/c1-14(16-9-5-3-6-10-16)13-15(2)17-11-7-4-8-12-17;1-5-4-3-2/h3-12,14-15H,13H2,1-2H3;2H,1H3.
What are the key properties of 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane?
4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane has a molecular weight of 320.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane is sourced from PubChem (CID 159199225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).