1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one

C27H34OS2 — CID 73011539

IUPAC1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one
SMILESO=C(CCc1ccccc1CSC1CCC1)CCc1ccccc1CSC1CCC1
InChIInChI=1S/C27H34OS2/c28-25(17-15-21-7-1-3-9-23(21)19-29-26-11-5-12-26)18-16-22-8-2-4-10-24(22)20-30-27-13-6-14-27/h1-4,7-10,26-27H,5-6,11-20H2
InChIKeyVDJQCXUTLJKHEJ-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.39
Rot. Bonds12

About 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one

1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one (PubChem CID 73011539) has the molecular formula C27H34OS2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one
PubChem CID73011539
Molecular FormulaC27H34OS2
Molecular Weight438.70 g/mol
Exact Mass438.21
IUPAC Name1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one
SMILESO=C(CCc1ccccc1CSC1CCC1)CCc1ccccc1CSC1CCC1
InChIInChI=1S/C27H34OS2/c28-25(17-15-21-7-1-3-9-23(21)19-29-26-11-5-12-26)18-16-22-8-2-4-10-24(22)20-30-27-13-6-14-27/h1-4,7-10,26-27H,5-6,11-20H2
InChIKeyVDJQCXUTLJKHEJ-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-(oxan-4-ylsulfanylmethyl)phenyl]acetohydrazide
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1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene
CID 58982627
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 82975836
2-[(3-methylcyclohexyl)sulfanylmethyl]benzohydrazide
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1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
1,5-bis(2-fluorophenyl)pentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one?
The IUPAC name of 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one (CID 73011539) is 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one is O=C(CCc1ccccc1CSC1CCC1)CCc1ccccc1CSC1CCC1.
What is the InChIKey of 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one?
The InChIKey is VDJQCXUTLJKHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34OS2/c28-25(17-15-21-7-1-3-9-23(21)19-29-26-11-5-12-26)18-16-22-8-2-4-10-24(22)20-30-27-13-6-14-27/h1-4,7-10,26-27H,5-6,11-20H2.
What are the key properties of 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one?
1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-(cyclobutylsulfanylmethyl)phenyl]pentan-3-one is sourced from PubChem (CID 73011539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).