4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol

C18H22O5S — CID 58173642

IUPAC4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol
SMILESCc1cc(C(O)CSCC(O)c2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C18H22O5S/c1-11-6-12(2-4-15(11)20)17(22)9-24-10-18(23)13-3-5-16(21)14(7-13)8-19/h2-7,17-23H,8-10H2,1H3
InChIKeyCSRUAACHDYTJFL-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.40
Rot. Bonds7

About 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol

4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol (PubChem CID 58173642) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol
PubChem CID58173642
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol
SMILESCc1cc(C(O)CSCC(O)c2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C18H22O5S/c1-11-6-12(2-4-15(11)20)17(22)9-24-10-18(23)13-3-5-16(21)14(7-13)8-19/h2-7,17-23H,8-10H2,1H3
InChIKeyCSRUAACHDYTJFL-UHFFFAOYSA-N
XLogP2.40
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol
CID 65135826
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
4-[(1R)-2-azido-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 150755618
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11653039
4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol
CID 20816573
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840
2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol
CID 14711850
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol?
The IUPAC name of 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol (CID 58173642) is 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol?
The canonical SMILES for 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol is Cc1cc(C(O)CSCC(O)c2ccc(O)c(CO)c2)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol?
The InChIKey is CSRUAACHDYTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-11-6-12(2-4-15(11)20)17(22)9-24-10-18(23)13-3-5-16(21)14(7-13)8-19/h2-7,17-23H,8-10H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol?
4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol has a molecular weight of 350.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol is sourced from PubChem (CID 58173642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).