3,4-bis(butylsulfanyl)pentan-2-one

C13H26OS2 — CID 12937307

IUPAC3,4-bis(butylsulfanyl)pentan-2-one
SMILESCCCCSC(C)C(SCCCC)C(C)=O
InChIInChI=1S/C13H26OS2/c1-5-7-9-15-12(4)13(11(3)14)16-10-8-6-2/h12-13H,5-10H2,1-4H3
InChIKeyKXJXMGGWEDSTPE-UHFFFAOYSA-N
MW262.48 g/mol
LogP4.40
Rot. Bonds10

About 3,4-bis(butylsulfanyl)pentan-2-one

3,4-bis(butylsulfanyl)pentan-2-one (PubChem CID 12937307) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 3,4-bis(butylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name3,4-bis(butylsulfanyl)pentan-2-one
PubChem CID12937307
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name3,4-bis(butylsulfanyl)pentan-2-one
SMILESCCCCSC(C)C(SCCCC)C(C)=O
InChIInChI=1S/C13H26OS2/c1-5-7-9-15-12(4)13(11(3)14)16-10-8-6-2/h12-13H,5-10H2,1-4H3
InChIKeyKXJXMGGWEDSTPE-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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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Related Compounds

4-(Methylthio)-2-pentanone
CID 6428938
5-(Methylsulfanyl)pentan-2-one
CID 15733859
1-Hexylsulfanylpropan-2-one
CID 11829943
S-Propyl pentanethioate
CID 546086
4-(Butylthio)-4-methylpentan-2-one
CID 3024239
Propanethioic acid, S-pentyl ester
CID 545108
1,1-Bis(butylthio)-2-propanone
CID 12021382
1-Ethylsulfanylpentan-3-one
CID 12530330
3-Ethylsulfanylpentan-2-one
CID 15473444
3-Ethylsulfanylheptan-2-one
CID 15473446
Butanethioic acid, S-butyl ester
CID 520117
4-(Cyclopentylsulfanyl)pentan-2-one
CID 64728269

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(butylsulfanyl)pentan-2-one?
The IUPAC name of 3,4-bis(butylsulfanyl)pentan-2-one (CID 12937307) is 3,4-bis(butylsulfanyl)pentan-2-one.
What is the SMILES notation for 3,4-bis(butylsulfanyl)pentan-2-one?
The canonical SMILES for 3,4-bis(butylsulfanyl)pentan-2-one is CCCCSC(C)C(SCCCC)C(C)=O.
What is the InChIKey of 3,4-bis(butylsulfanyl)pentan-2-one?
The InChIKey is KXJXMGGWEDSTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c1-5-7-9-15-12(4)13(11(3)14)16-10-8-6-2/h12-13H,5-10H2,1-4H3.
What are the key properties of 3,4-bis(butylsulfanyl)pentan-2-one?
3,4-bis(butylsulfanyl)pentan-2-one has a molecular weight of 262.48 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(butylsulfanyl)pentan-2-one is sourced from PubChem (CID 12937307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).