ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol

C20H28O2S — CID 142068388

IUPACethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol
SMILESCC.CC[C@@](C)(Cc1ccc(O)cc1S)c1ccc(OC)cc1
InChIInChI=1S/C18H22O2S.C2H6/c1-4-18(2,14-6-9-16(20-3)10-7-14)12-13-5-8-15(19)11-17(13)21;1-2/h5-11,19,21H,4,12H2,1-3H3;1-2H3/t18-;/m0./s1
InChIKeyCAZOLKOJJXHRRP-FERBBOLQSA-N
MW332.51 g/mol
LogP5.63
Rot. Bonds5

About ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol

ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol (PubChem CID 142068388) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol.

Molecular Properties

Compound Nameethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol
PubChem CID142068388
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Nameethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol
SMILESCC.CC[C@@](C)(Cc1ccc(O)cc1S)c1ccc(OC)cc1
InChIInChI=1S/C18H22O2S.C2H6/c1-4-18(2,14-6-9-16(20-3)10-7-14)12-13-5-8-15(19)11-17(13)21;1-2/h5-11,19,21H,4,12H2,1-3H3;1-2H3/t18-;/m0./s1
InChIKeyCAZOLKOJJXHRRP-FERBBOLQSA-N
XLogP5.63
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methoxyphenyl)butan-2-yl]phenol
CID 57308830
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propyl]phenol
CID 22051947
6-(3-methylpentan-3-yl)naphthalen-2-ol
CID 172584757
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
2-tert-butyl-6-methoxynaphthalene;6-tert-butylnaphthalen-2-ol
CID 159191921
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
5-methoxy-2-[(4-methoxyphenoxy)methyl]phenol
CID 117221300
4-[1-(4-hydroxyphenyl)-1-phenylpropyl]phenol;4-methoxy-N-(4-methoxyphenyl)aniline
CID 18698969
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
4-[2-[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-dimethylsilyl]oxyphenyl]propan-2-yl]phenol
CID 140743150

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol?
The IUPAC name of ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol (CID 142068388) is ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol.
What is the SMILES notation for ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol?
The canonical SMILES for ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol is CC.CC[C@@](C)(Cc1ccc(O)cc1S)c1ccc(OC)cc1.
What is the InChIKey of ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol?
The InChIKey is CAZOLKOJJXHRRP-FERBBOLQSA-N. The full InChI is InChI=1S/C18H22O2S.C2H6/c1-4-18(2,14-6-9-16(20-3)10-7-14)12-13-5-8-15(19)11-17(13)21;1-2/h5-11,19,21H,4,12H2,1-3H3;1-2H3/t18-;/m0./s1.
What are the key properties of ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol?
ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol has a molecular weight of 332.51 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2S)-2-(4-methoxyphenyl)-2-methylbutyl]-3-sulfanylphenol is sourced from PubChem (CID 142068388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).