2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one

C10H20OS3 — CID 138402904

IUPAC2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one
SMILESCSCC(C)C(=O)C(CSC)CSC
InChIInChI=1S/C10H20OS3/c1-8(5-12-2)10(11)9(6-13-3)7-14-4/h8-9H,5-7H2,1-4H3
InChIKeyGBQGJKBHHITOQJ-UHFFFAOYSA-N
MW252.47 g/mol
LogP2.90
Rot. Bonds8

About 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one

2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one (PubChem CID 138402904) has the molecular formula C10H20OS3 and a molecular weight of 252.47 g/mol. Its IUPAC name is 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one
PubChem CID138402904
Molecular FormulaC10H20OS3
Molecular Weight252.47 g/mol
Exact Mass252.07
IUPAC Name2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one
SMILESCSCC(C)C(=O)C(CSC)CSC
InChIInChI=1S/C10H20OS3/c1-8(5-12-2)10(11)9(6-13-3)7-14-4/h8-9H,5-7H2,1-4H3
InChIKeyGBQGJKBHHITOQJ-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one?
The IUPAC name of 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one (CID 138402904) is 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one.
What is the SMILES notation for 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one?
The canonical SMILES for 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one is CSCC(C)C(=O)C(CSC)CSC.
What is the InChIKey of 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one?
The InChIKey is GBQGJKBHHITOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS3/c1-8(5-12-2)10(11)9(6-13-3)7-14-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one?
2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one has a molecular weight of 252.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,5-bis(methylsulfanyl)-4-(methylsulfanylmethyl)pentan-3-one is sourced from PubChem (CID 138402904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).