2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol

C33H44OS — CID 70189123

IUPAC2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol
SMILESCCC(CC(CC(C)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)SCc1ccccc1O
InChIInChI=1S/C33H44OS/c1-7-30(35-24-26-16-14-15-21-31(26)34)23-29(33(5,6)28-19-12-9-13-20-28)22-25(2)32(3,4)27-17-10-8-11-18-27/h8-21,25,29-30,34H,7,22-24H2,1-6H3
InChIKeyFJACHFJLPKDGMX-UHFFFAOYSA-N
MW488.78 g/mol
LogP9.39
Rot. Bonds12

About 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol

2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol (PubChem CID 70189123) has the molecular formula C33H44OS and a molecular weight of 488.78 g/mol. Its IUPAC name is 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol
PubChem CID70189123
Molecular FormulaC33H44OS
Molecular Weight488.78 g/mol
Exact Mass488.31
IUPAC Name2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol
SMILESCCC(CC(CC(C)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)SCc1ccccc1O
InChIInChI=1S/C33H44OS/c1-7-30(35-24-26-16-14-15-21-31(26)34)23-29(33(5,6)28-19-12-9-13-20-28)22-25(2)32(3,4)27-17-10-8-11-18-27/h8-21,25,29-30,34H,7,22-24H2,1-6H3
InChIKeyFJACHFJLPKDGMX-UHFFFAOYSA-N
XLogP9.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol with MolForge

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Related Compounds

2-[5-methyl-5-phenyl-2-(2-phenylpropan-2-yl)hexyl]phenol
CID 66866905
2-[7-methyl-7-phenyl-2-(2-phenylpropan-2-yl)octyl]phenol
CID 66866510
2-[4-methyl-4-phenyl-3-(2-phenylpropan-2-yl)pentyl]phenol
CID 66867217
3-methyl-2-phenylpentan-2-ol
CID 13024634
2-(2-methylpropyl)phenol;propane
CID 158609255
(3-methoxy-2,5,6-trimethyl-6-phenylheptan-2-yl)benzene
CID 175269068
benzene;2-ethylphenol
CID 159726745
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
2,3,6-trimethylheptan-2-ylbenzene
CID 20588991
2,3-dimethylbutan-2-ylbenzene;ethane;2-methylbutane
CID 142581096
2-(2-methylhexyl)phenol
CID 70468814
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606

Frequently Asked Questions

What is the IUPAC name of 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol?
The IUPAC name of 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol (CID 70189123) is 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol.
What is the SMILES notation for 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol?
The canonical SMILES for 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol is CCC(CC(CC(C)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)SCc1ccccc1O.
What is the InChIKey of 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol?
The InChIKey is FJACHFJLPKDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44OS/c1-7-30(35-24-26-16-14-15-21-31(26)34)23-29(33(5,6)28-19-12-9-13-20-28)22-25(2)32(3,4)27-17-10-8-11-18-27/h8-21,25,29-30,34H,7,22-24H2,1-6H3.
What are the key properties of 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol?
2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol has a molecular weight of 488.78 g/mol, XLogP of 9.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,8-dimethyl-8-phenyl-5-(2-phenylpropan-2-yl)nonan-3-yl]sulfanylmethyl]phenol is sourced from PubChem (CID 70189123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).