5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one

C13H27NO3S2 — CID 58364444

IUPAC5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one
SMILESCC(C)CC(=O)C(CSCCS(C)(=O)=O)NC(C)C
InChIInChI=1S/C13H27NO3S2/c1-10(2)8-13(15)12(14-11(3)4)9-18-6-7-19(5,16)17/h10-12,14H,6-9H2,1-5H3
InChIKeyMTJFYCGBKXUSTK-UHFFFAOYSA-N
MW309.50 g/mol
LogP1.75
Rot. Bonds10

About 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one

5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one (PubChem CID 58364444) has the molecular formula C13H27NO3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one
PubChem CID58364444
Molecular FormulaC13H27NO3S2
Molecular Weight309.50 g/mol
Exact Mass309.14
IUPAC Name5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one
SMILESCC(C)CC(=O)C(CSCCS(C)(=O)=O)NC(C)C
InChIInChI=1S/C13H27NO3S2/c1-10(2)8-13(15)12(14-11(3)4)9-18-6-7-19(5,16)17/h10-12,14H,6-9H2,1-5H3
InChIKeyMTJFYCGBKXUSTK-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one?
The IUPAC name of 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one (CID 58364444) is 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one is CC(C)CC(=O)C(CSCCS(C)(=O)=O)NC(C)C.
What is the InChIKey of 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one?
The InChIKey is MTJFYCGBKXUSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S2/c1-10(2)8-13(15)12(14-11(3)4)9-18-6-7-19(5,16)17/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one?
5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one has a molecular weight of 309.50 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 58364444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).