ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol

C33H38O4S — CID 145217054

IUPACethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol
SMILESCC.Cc1cc(CCC(CCc2ccc(O)cc2)(c2ccc(O)cc2)c2cc(C)c(O)c(S)c2)ccc1O
InChIInChI=1S/C31H32O4S.C2H6/c1-20-17-23(5-12-28(20)34)14-16-31(24-6-10-27(33)11-7-24,15-13-22-3-8-26(32)9-4-22)25-18-21(2)30(35)29(36)19-25;1-2/h3-12,17-19,32-36H,13-16H2,1-2H3;1-2H3
InChIKeyHRMGZPNCOAEVKL-UHFFFAOYSA-N
MW530.73 g/mol
LogP7.99
Rot. Bonds8

About ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol

ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol (PubChem CID 145217054) has the molecular formula C33H38O4S and a molecular weight of 530.73 g/mol. Its IUPAC name is ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol.

Molecular Properties

Compound Nameethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol
PubChem CID145217054
Molecular FormulaC33H38O4S
Molecular Weight530.73 g/mol
Exact Mass530.25
IUPAC Nameethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol
SMILESCC.Cc1cc(CCC(CCc2ccc(O)cc2)(c2ccc(O)cc2)c2cc(C)c(O)c(S)c2)ccc1O
InChIInChI=1S/C31H32O4S.C2H6/c1-20-17-23(5-12-28(20)34)14-16-31(24-6-10-27(33)11-7-24,15-13-22-3-8-26(32)9-4-22)25-18-21(2)30(35)29(36)19-25;1-2/h3-12,17-19,32-36H,13-16H2,1-2H3;1-2H3
InChIKeyHRMGZPNCOAEVKL-UHFFFAOYSA-N
XLogP7.99
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol
CID 134238252
4-[3,5-bis(4-hydroxy-3,5-dimethylphenyl)-3-phenylpentyl]-2,6-dimethylphenol
CID 58676222
ethane;4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenol
CID 142882643
4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159058899
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;2,6-dimethyl-4-[3,3,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 54154078
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2,6-dimethylphenol;4-[2-(4-hydroxyphenyl)propan-2-yl]-2,6-dimethylphenol
CID 67024119
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-methylphenol
CID 14389009
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 130296994
2-methyl-4-octadecylphenol
CID 3022311
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
4-butyl-2-methylphenol
CID 10964856
4-[[4-hydroxy-3-[(4-hydroxy-3-methylphenyl)methyl]-5-methylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 15965769

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol?
The IUPAC name of ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol (CID 145217054) is ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol.
What is the SMILES notation for ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol?
The canonical SMILES for ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol is CC.Cc1cc(CCC(CCc2ccc(O)cc2)(c2ccc(O)cc2)c2cc(C)c(O)c(S)c2)ccc1O.
What is the InChIKey of ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol?
The InChIKey is HRMGZPNCOAEVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4S.C2H6/c1-20-17-23(5-12-28(20)34)14-16-31(24-6-10-27(33)11-7-24,15-13-22-3-8-26(32)9-4-22)25-18-21(2)30(35)29(36)19-25;1-2/h3-12,17-19,32-36H,13-16H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol?
ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol has a molecular weight of 530.73 g/mol, XLogP of 7.99, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol is sourced from PubChem (CID 145217054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).