1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol

C29H44S2 — CID 155694441

IUPAC1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol
SMILESCCC(S)c1cc(C(C)(C)c2ccc(C(C)(C)C)c(C(S)CC)c2)ccc1C(C)(C)C
InChIInChI=1S/C29H44S2/c1-11-25(30)21-17-19(13-15-23(21)27(3,4)5)29(9,10)20-14-16-24(28(6,7)8)22(18-20)26(31)12-2/h13-18,25-26,30-31H,11-12H2,1-10H3
InChIKeyFXVPCQRUSAGNNB-UHFFFAOYSA-N
MW456.81 g/mol
LogP9.37
Rot. Bonds6

About 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol

1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol (PubChem CID 155694441) has the molecular formula C29H44S2 and a molecular weight of 456.81 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol.

Molecular Properties

Compound Name1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol
PubChem CID155694441
Molecular FormulaC29H44S2
Molecular Weight456.81 g/mol
Exact Mass456.29
IUPAC Name1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol
SMILESCCC(S)c1cc(C(C)(C)c2ccc(C(C)(C)C)c(C(S)CC)c2)ccc1C(C)(C)C
InChIInChI=1S/C29H44S2/c1-11-25(30)21-17-19(13-15-23(21)27(3,4)5)29(9,10)20-14-16-24(28(6,7)8)22(18-20)26(31)12-2/h13-18,25-26,30-31H,11-12H2,1-10H3
InChIKeyFXVPCQRUSAGNNB-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 59.37
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
2-propan-2-yl-4-[2-(3-propan-2-yl-4-sulfanylphenyl)propan-2-yl]benzenethiol
CID 155658153
2-butan-2-yl-4-[2-(3-butan-2-yl-4-hydroxyphenyl)propan-2-yl]phenol;2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol;2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxyphenyl)propan-2-yl]phenol
CID 88505716
2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene
CID 101009408
1-tert-butyl-2-fluoro-4-(3-methylpentan-3-yl)benzene
CID 126704074
1-tert-butyl-2-methyl-4-[2-[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]benzene
CID 70852548
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
4-[2-butan-2-yl-4-[2-[3-butan-2-yl-4-(4-hydroxyphenoxy)phenyl]propan-2-yl]phenoxy]phenol
CID 139764904
[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol
CID 69108103
tris(3,4-ditert-butylphenyl)methanol
CID 155667847
4-[2-(4-hydroxy-2-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 58904157
1-[2-hydroxy-5-[2-(4-hydroxy-3-propanoylphenyl)propan-2-yl]phenyl]propan-1-one
CID 134105467

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol?
The IUPAC name of 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol (CID 155694441) is 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol.
What is the SMILES notation for 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol?
The canonical SMILES for 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol is CCC(S)c1cc(C(C)(C)c2ccc(C(C)(C)C)c(C(S)CC)c2)ccc1C(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol?
The InChIKey is FXVPCQRUSAGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44S2/c1-11-25(30)21-17-19(13-15-23(21)27(3,4)5)29(9,10)20-14-16-24(28(6,7)8)22(18-20)26(31)12-2/h13-18,25-26,30-31H,11-12H2,1-10H3.
What are the key properties of 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol?
1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol has a molecular weight of 456.81 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol is sourced from PubChem (CID 155694441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).