4,5-bis(butylsulfanyl)pentan-2-one

C13H26OS2 — CID 12937306

IUPAC4,5-bis(butylsulfanyl)pentan-2-one
SMILESCCCCSCC(CC(C)=O)SCCCC
InChIInChI=1S/C13H26OS2/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h13H,4-11H2,1-3H3
InChIKeyNHPBGMJUDVMILN-UHFFFAOYSA-N
MW262.48 g/mol
LogP4.40
Rot. Bonds11

About 4,5-bis(butylsulfanyl)pentan-2-one

4,5-bis(butylsulfanyl)pentan-2-one (PubChem CID 12937306) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 4,5-bis(butylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name4,5-bis(butylsulfanyl)pentan-2-one
PubChem CID12937306
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name4,5-bis(butylsulfanyl)pentan-2-one
SMILESCCCCSCC(CC(C)=O)SCCCC
InChIInChI=1S/C13H26OS2/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h13H,4-11H2,1-3H3
InChIKeyNHPBGMJUDVMILN-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5-bis(butylsulfanyl)pentan-2-one?
The IUPAC name of 4,5-bis(butylsulfanyl)pentan-2-one (CID 12937306) is 4,5-bis(butylsulfanyl)pentan-2-one.
What is the SMILES notation for 4,5-bis(butylsulfanyl)pentan-2-one?
The canonical SMILES for 4,5-bis(butylsulfanyl)pentan-2-one is CCCCSCC(CC(C)=O)SCCCC.
What is the InChIKey of 4,5-bis(butylsulfanyl)pentan-2-one?
The InChIKey is NHPBGMJUDVMILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c1-4-6-8-15-11-13(10-12(3)14)16-9-7-5-2/h13H,4-11H2,1-3H3.
What are the key properties of 4,5-bis(butylsulfanyl)pentan-2-one?
4,5-bis(butylsulfanyl)pentan-2-one has a molecular weight of 262.48 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(butylsulfanyl)pentan-2-one is sourced from PubChem (CID 12937306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).