2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol

C21H28S2 — CID 155658153

IUPAC2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
SMILESCC(C)c1cc(C(C)(C)c2ccc(S)c(C(C)C)c2)ccc1S
InChIInChI=1S/C21H28S2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3
InChIKeyUHDAPTITMBBHBH-UHFFFAOYSA-N
MW344.59 g/mol
LogP6.84
Rot. Bonds4

About 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol

2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol (PubChem CID 155658153) has the molecular formula C21H28S2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol.

Molecular Properties

Compound Name2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
PubChem CID155658153
Molecular FormulaC21H28S2
Molecular Weight344.59 g/mol
Exact Mass344.16
IUPAC Name2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
SMILESCC(C)c1cc(C(C)(C)c2ccc(S)c(C(C)C)c2)ccc1S
InChIInChI=1S/C21H28S2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3
InChIKeyUHDAPTITMBBHBH-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
4-fluoro-2-propan-2-ylbenzenethiol
CID 67556850
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 18943218
ethane;3-propan-2-yl-4-sulfanylphenol
CID 145374319
4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
CID 22908520
4-[2-(4-hydroxy-2-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 58904157
CID 167493286
CID 167493286
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
CID 142418463
1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol
CID 155694441
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
4-(4-tert-butylphenyl)-1-fluoro-2-propan-2-ylbenzene
CID 165380601
CID 134882298
CID 134882298

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol?
The IUPAC name of 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol (CID 155658153) is 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol.
What is the SMILES notation for 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol?
The canonical SMILES for 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol is CC(C)c1cc(C(C)(C)c2ccc(S)c(C(C)C)c2)ccc1S.
What is the InChIKey of 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol?
The InChIKey is UHDAPTITMBBHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3.
What are the key properties of 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol?
2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol has a molecular weight of 344.59 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol is sourced from PubChem (CID 155658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).