1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene

C21H28O2S — CID 177120960

IUPAC1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene
SMILESCC(C)CSc1cccc(OCCOc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H28O2S/c1-16(2)15-24-21-7-5-6-20(14-21)23-13-12-22-19-10-8-18(9-11-19)17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3
InChIKeyPNNJPDJFXSWZHU-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.02
Rot. Bonds9

About 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene

1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene (PubChem CID 177120960) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene
PubChem CID177120960
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene
SMILESCC(C)CSc1cccc(OCCOc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H28O2S/c1-16(2)15-24-21-7-5-6-20(14-21)23-13-12-22-19-10-8-18(9-11-19)17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3
InChIKeyPNNJPDJFXSWZHU-UHFFFAOYSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 60627673
2-(2-phenoxyethoxy)-7-propan-2-ylnaphthalene
CID 90144659
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
2-(3-bromophenyl)sulfanyl-1-(4-propoxyphenyl)ethanol
CID 66159989
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
CID 68669757
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene?
The IUPAC name of 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene (CID 177120960) is 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene is CC(C)CSc1cccc(OCCOc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene?
The InChIKey is PNNJPDJFXSWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-16(2)15-24-21-7-5-6-20(14-21)23-13-12-22-19-10-8-18(9-11-19)17(3)4/h5-11,14,16-17H,12-13,15H2,1-4H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene?
1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene has a molecular weight of 344.52 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]benzene is sourced from PubChem (CID 177120960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).