3-methylsulfanylpentane-2,4-dione

C6H10O2S — CID 539759

IUPAC3-methylsulfanylpentane-2,4-dione
SMILESCSC(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O2S/c1-4(7)6(9-3)5(2)8/h6H,1-3H3
InChIKeyHTVGCUNUQZCFAN-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.90
Rot. Bonds3

About 3-methylsulfanylpentane-2,4-dione

3-methylsulfanylpentane-2,4-dione (PubChem CID 539759) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-methylsulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-methylsulfanylpentane-2,4-dione
PubChem CID539759
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3-methylsulfanylpentane-2,4-dione
SMILESCSC(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O2S/c1-4(7)6(9-3)5(2)8/h6H,1-3H3
InChIKeyHTVGCUNUQZCFAN-UHFFFAOYSA-N
XLogP0.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(Methylthio)-2-butanone
CID 103788
1-(Methylthio)-3-pentanone
CID 522224
4-(Methylthio)-2-butanone
CID 61922
4-(Methylthio)-2-pentanone
CID 6428938
1-(Methylthio)-2-butanone
CID 61656
S-Ethyl acetothioacetate
CID 538325
5-(Methylsulfanyl)pentan-2-one
CID 15733859
1-Mercapto-2,4-pentanedione
CID 45085416
S-Propyl 3-oxobutanethioate
CID 558967
1-Ethylsulfanylpentan-3-one
CID 12530330
3-Ethylsulfanylpentan-2-one
CID 15473444
1,1-Bis-methylsulfanyl-pentan-2-one
CID 10797427

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpentane-2,4-dione?
The IUPAC name of 3-methylsulfanylpentane-2,4-dione (CID 539759) is 3-methylsulfanylpentane-2,4-dione.
What is the SMILES notation for 3-methylsulfanylpentane-2,4-dione?
The canonical SMILES for 3-methylsulfanylpentane-2,4-dione is CSC(C(C)=O)C(C)=O.
What is the InChIKey of 3-methylsulfanylpentane-2,4-dione?
The InChIKey is HTVGCUNUQZCFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4(7)6(9-3)5(2)8/h6H,1-3H3.
What are the key properties of 3-methylsulfanylpentane-2,4-dione?
3-methylsulfanylpentane-2,4-dione has a molecular weight of 146.21 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpentane-2,4-dione is sourced from PubChem (CID 539759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).