2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol

C21H22O2S — CID 19351800

IUPAC2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C(c2cccs2)c2cc(C)cc(C)c2O)c1
InChIInChI=1S/C21H22O2S/c1-12-8-14(3)20(22)16(10-12)19(18-6-5-7-24-18)17-11-13(2)9-15(4)21(17)23/h5-11,19,22-23H,1-4H3
InChIKeyPNSKBPUFEQPBDZ-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.57
Rot. Bonds3

About 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol

2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol (PubChem CID 19351800) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
PubChem CID19351800
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C(c2cccs2)c2cc(C)cc(C)c2O)c1
InChIInChI=1S/C21H22O2S/c1-12-8-14(3)20(22)16(10-12)19(18-6-5-7-24-18)17-11-13(2)9-15(4)21(17)23/h5-11,19,22-23H,1-4H3
InChIKeyPNSKBPUFEQPBDZ-UHFFFAOYSA-N
XLogP5.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-benzothiophen-2-yl-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 23600091
2-[(2-bromophenyl)-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 122229752
2-[bis(2-methylphenyl)methyl]thiophene
CID 70541679
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
4-[(R)-amino(thiophen-2-yl)methyl]-2,6-dimethylphenol
CID 131297133
ethane;2-[(4-hydroxy-2,5-dimethylphenyl)-(3-methylphenyl)methyl]-4,6-dimethylphenol
CID 143591911
4-[[4-(dimethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N,3-trimethylaniline
CID 54224037
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
3-(dithiophen-2-ylmethyl)phenol
CID 46201100
2-[1-(2-hydroxy-3,5-dimethylphenyl)-2-(methylamino)ethyl]-4,6-dimethylphenol
CID 18725086

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol?
The IUPAC name of 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol (CID 19351800) is 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(C(c2cccs2)c2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol?
The InChIKey is PNSKBPUFEQPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-12-8-14(3)20(22)16(10-12)19(18-6-5-7-24-18)17-11-13(2)9-15(4)21(17)23/h5-11,19,22-23H,1-4H3.
What are the key properties of 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol?
2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol has a molecular weight of 338.47 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol is sourced from PubChem (CID 19351800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).