2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol

C39H42OS2 — CID 143168282

IUPAC2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol
SMILESCCc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccccc4S)cc3)cc2)cc1.Cc1ccccc1S
InChIInChI=1S/C32H34OS.C7H8S/c1-6-23-11-13-24(14-12-23)31(2,3)25-15-17-26(18-16-25)32(4,5)27-19-21-28(22-20-27)33-29-9-7-8-10-30(29)34;1-6-4-2-3-5-7(6)8/h7-22,34H,6H2,1-5H3;2-5,8H,1H3
InChIKeyRFPOQSXXTNXITC-UHFFFAOYSA-N
MW590.90 g/mol
LogP11.27
Rot. Bonds7

About 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol

2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol (PubChem CID 143168282) has the molecular formula C39H42OS2 and a molecular weight of 590.90 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol
PubChem CID143168282
Molecular FormulaC39H42OS2
Molecular Weight590.90 g/mol
Exact Mass590.27
IUPAC Name2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol
SMILESCCc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccccc4S)cc3)cc2)cc1.Cc1ccccc1S
InChIInChI=1S/C32H34OS.C7H8S/c1-6-23-11-13-24(14-12-23)31(2,3)25-15-17-26(18-16-25)32(4,5)27-19-21-28(22-20-27)33-29-9-7-8-10-30(29)34;1-6-4-2-3-5-7(6)8/h7-22,34H,6H2,1-5H3;2-5,8H,1H3
InChIKeyRFPOQSXXTNXITC-UHFFFAOYSA-N
XLogP11.27
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol?
The IUPAC name of 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol (CID 143168282) is 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol.
What is the SMILES notation for 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol?
The canonical SMILES for 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol is CCc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4ccccc4S)cc3)cc2)cc1.Cc1ccccc1S.
What is the InChIKey of 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol?
The InChIKey is RFPOQSXXTNXITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34OS.C7H8S/c1-6-23-11-13-24(14-12-23)31(2,3)25-15-17-26(18-16-25)32(4,5)27-19-21-28(22-20-27)33-29-9-7-8-10-30(29)34;1-6-4-2-3-5-7(6)8/h7-22,34H,6H2,1-5H3;2-5,8H,1H3.
What are the key properties of 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol?
2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol has a molecular weight of 590.90 g/mol, XLogP of 11.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(4-ethylphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzenethiol;2-methylbenzenethiol is sourced from PubChem (CID 143168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).