1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one

C26H34O2S2 — CID 10575211

IUPAC1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CSCCSCc2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H34O2S2/c1-25(2,3)23(27)21-11-7-19(8-12-21)17-29-15-16-30-18-20-9-13-22(14-10-20)24(28)26(4,5)6/h7-14H,15-18H2,1-6H3
InChIKeyFCFBHAUSWYNSDQ-UHFFFAOYSA-N
MW442.69 g/mol
LogP7.31
Rot. Bonds9

About 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 10575211) has the molecular formula C26H34O2S2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID10575211
Molecular FormulaC26H34O2S2
Molecular Weight442.69 g/mol
Exact Mass442.20
IUPAC Name1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CSCCSCc2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H34O2S2/c1-25(2,3)23(27)21-11-7-19(8-12-21)17-29-15-16-30-18-20-9-13-22(14-10-20)24(28)26(4,5)6/h7-14H,15-18H2,1-6H3
InChIKeyFCFBHAUSWYNSDQ-UHFFFAOYSA-N
XLogP7.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one (CID 10575211) is 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(CSCCSCc2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is FCFBHAUSWYNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S2/c1-25(2,3)23(27)21-11-7-19(8-12-21)17-29-15-16-30-18-20-9-13-22(14-10-20)24(28)26(4,5)6/h7-14H,15-18H2,1-6H3.
What are the key properties of 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 442.69 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(2,2-dimethylpropanoyl)phenyl]methylsulfanyl]ethylsulfanylmethyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).