4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol

C22H22OS — CID 142069246

IUPAC4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
SMILESCc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C22H22OS/c1-16-4-6-17(7-5-16)22(2,3)18-8-10-19(11-9-18)23-20-12-14-21(24)15-13-20/h4-15,24H,1-3H3
InChIKeyJTZZXKUULYEKBY-UHFFFAOYSA-N
MW334.48 g/mol
LogP6.40
Rot. Bonds4

About 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol

4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol (PubChem CID 142069246) has the molecular formula C22H22OS and a molecular weight of 334.48 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
PubChem CID142069246
Molecular FormulaC22H22OS
Molecular Weight334.48 g/mol
Exact Mass334.14
IUPAC Name4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
SMILESCc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C22H22OS/c1-16-4-6-17(7-5-16)22(2,3)18-8-10-19(11-9-18)23-20-12-14-21(24)15-13-20/h4-15,24H,1-3H3
InChIKeyJTZZXKUULYEKBY-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
CID 58413473
2-methyl-6-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrazine
CID 176625736
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol?
The IUPAC name of 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol (CID 142069246) is 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol is Cc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol?
The InChIKey is JTZZXKUULYEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22OS/c1-16-4-6-17(7-5-16)22(2,3)18-8-10-19(11-9-18)23-20-12-14-21(24)15-13-20/h4-15,24H,1-3H3.
What are the key properties of 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol?
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol has a molecular weight of 334.48 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol is sourced from PubChem (CID 142069246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).