3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol

C22H30O2S — CID 141194592

IUPAC3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol
SMILESCC(C)(C)C(SC(c1cccc(O)c1)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C22H30O2S/c1-21(2,3)19(15-9-7-11-17(23)13-15)25-20(22(4,5)6)16-10-8-12-18(24)14-16/h7-14,19-20,23-24H,1-6H3
InChIKeyVHQUSQLFYVPEHB-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.71
Rot. Bonds4

About 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol

3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol (PubChem CID 141194592) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol.

Molecular Properties

Compound Name3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol
PubChem CID141194592
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol
SMILESCC(C)(C)C(SC(c1cccc(O)c1)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C22H30O2S/c1-21(2,3)19(15-9-7-11-17(23)13-15)25-20(22(4,5)6)16-10-8-12-18(24)14-16/h7-14,19-20,23-24H,1-6H3
InChIKeyVHQUSQLFYVPEHB-UHFFFAOYSA-N
XLogP6.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol with MolForge

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Related Compounds

3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
CID 10680869
CID 66813620
CID 66813620
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141752
3-amino-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 84676780
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
3-[(1S)-1-aminopropyl]phenol;hydrochloride
CID 138989201
3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol?
The IUPAC name of 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol (CID 141194592) is 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol.
What is the SMILES notation for 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol?
The canonical SMILES for 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol is CC(C)(C)C(SC(c1cccc(O)c1)C(C)(C)C)c1cccc(O)c1.
What is the InChIKey of 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol?
The InChIKey is VHQUSQLFYVPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-21(2,3)19(15-9-7-11-17(23)13-15)25-20(22(4,5)6)16-10-8-12-18(24)14-16/h7-14,19-20,23-24H,1-6H3.
What are the key properties of 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol?
3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol has a molecular weight of 358.55 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol is sourced from PubChem (CID 141194592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).