1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene

C36H58O2S2 — CID 4615543

IUPAC1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1SSc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCC
InChIInChI=1S/C36H58O2S2/c1-13-15-21-37-29-19-17-27(35(9,10)25-33(3,4)5)23-31(29)39-40-32-24-28(36(11,12)26-34(6,7)8)18-20-30(32)38-22-16-14-2/h17-20,23-24H,13-16,21-22,25-26H2,1-12H3
InChIKeyOWSMQAVEBQWCTI-UHFFFAOYSA-N
MW586.99 g/mol
LogP12.27
Rot. Bonds15

About 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene

1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 4615543) has the molecular formula C36H58O2S2 and a molecular weight of 586.99 g/mol. Its IUPAC name is 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID4615543
Molecular FormulaC36H58O2S2
Molecular Weight586.99 g/mol
Exact Mass586.39
IUPAC Name1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1SSc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCC
InChIInChI=1S/C36H58O2S2/c1-13-15-21-37-29-19-17-27(35(9,10)25-33(3,4)5)23-31(29)39-40-32-24-28(36(11,12)26-34(6,7)8)18-20-30(32)38-22-16-14-2/h17-20,23-24H,13-16,21-22,25-26H2,1-12H3
InChIKeyOWSMQAVEBQWCTI-UHFFFAOYSA-N
XLogP12.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 4615543) is 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene is CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1SSc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCC.
What is the InChIKey of 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is OWSMQAVEBQWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2S2/c1-13-15-21-37-29-19-17-27(35(9,10)25-33(3,4)5)23-31(29)39-40-32-24-28(36(11,12)26-34(6,7)8)18-20-30(32)38-22-16-14-2/h17-20,23-24H,13-16,21-22,25-26H2,1-12H3.
What are the key properties of 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene?
1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 586.99 g/mol, XLogP of 12.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-[[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 4615543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).