2-methyl-1,5-bis(methylsulfanyl)pentan-3-one

C8H16OS2 — CID 138402890

IUPAC2-methyl-1,5-bis(methylsulfanyl)pentan-3-one
SMILESCSCCC(=O)C(C)CSC
InChIInChI=1S/C8H16OS2/c1-7(6-11-3)8(9)4-5-10-2/h7H,4-6H2,1-3H3
InChIKeyPLCVBHBHAUHKCF-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.31
Rot. Bonds6

About 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one

2-methyl-1,5-bis(methylsulfanyl)pentan-3-one (PubChem CID 138402890) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1,5-bis(methylsulfanyl)pentan-3-one
PubChem CID138402890
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name2-methyl-1,5-bis(methylsulfanyl)pentan-3-one
SMILESCSCCC(=O)C(C)CSC
InChIInChI=1S/C8H16OS2/c1-7(6-11-3)8(9)4-5-10-2/h7H,4-6H2,1-3H3
InChIKeyPLCVBHBHAUHKCF-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one?
The IUPAC name of 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one (CID 138402890) is 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one.
What is the SMILES notation for 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one?
The canonical SMILES for 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one is CSCCC(=O)C(C)CSC.
What is the InChIKey of 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one?
The InChIKey is PLCVBHBHAUHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-7(6-11-3)8(9)4-5-10-2/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one?
2-methyl-1,5-bis(methylsulfanyl)pentan-3-one has a molecular weight of 192.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,5-bis(methylsulfanyl)pentan-3-one is sourced from PubChem (CID 138402890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).