4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol

C21H28O3S — CID 70967264

IUPAC4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
SMILESCCCCOC(COc1ccc(C)cc1)CSc1ccc(O)c(C)c1
InChIInChI=1S/C21H28O3S/c1-4-5-12-23-19(14-24-18-8-6-16(2)7-9-18)15-25-20-10-11-21(22)17(3)13-20/h6-11,13,19,22H,4-5,12,14-15H2,1-3H3
InChIKeyCNRBWNZKYXUJIR-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.37
Rot. Bonds10

About 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol

4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol (PubChem CID 70967264) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol.

Molecular Properties

Compound Name4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
PubChem CID70967264
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
SMILESCCCCOC(COc1ccc(C)cc1)CSc1ccc(O)c(C)c1
InChIInChI=1S/C21H28O3S/c1-4-5-12-23-19(14-24-18-8-6-16(2)7-9-18)15-25-20-10-11-21(22)17(3)13-20/h6-11,13,19,22H,4-5,12,14-15H2,1-3H3
InChIKeyCNRBWNZKYXUJIR-UHFFFAOYSA-N
XLogP5.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800
1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
CID 155718948
1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane
CID 142091536
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
CID 175245928
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
CID 58743760
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
CID 70836912
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247

Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol?
The IUPAC name of 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol (CID 70967264) is 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol.
What is the SMILES notation for 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol?
The canonical SMILES for 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol is CCCCOC(COc1ccc(C)cc1)CSc1ccc(O)c(C)c1.
What is the InChIKey of 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol?
The InChIKey is CNRBWNZKYXUJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-4-5-12-23-19(14-24-18-8-6-16(2)7-9-18)15-25-20-10-11-21(22)17(3)13-20/h6-11,13,19,22H,4-5,12,14-15H2,1-3H3.
What are the key properties of 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol?
4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol has a molecular weight of 360.52 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol is sourced from PubChem (CID 70967264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).