3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine

C9H21NO2S2 — CID 64610655

IUPAC3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
SMILESCC(C)(C)C(N)CSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO2S2/c1-9(2,3)8(10)7-13-5-6-14(4,11)12/h8H,5-7,10H2,1-4H3
InChIKeyFUDSGIOFPSTEAM-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.14
Rot. Bonds5

About 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine

3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine (PubChem CID 64610655) has the molecular formula C9H21NO2S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
PubChem CID64610655
Molecular FormulaC9H21NO2S2
Molecular Weight239.41 g/mol
Exact Mass239.10
IUPAC Name3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
SMILESCC(C)(C)C(N)CSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO2S2/c1-9(2,3)8(10)7-13-5-6-14(4,11)12/h8H,5-7,10H2,1-4H3
InChIKeyFUDSGIOFPSTEAM-UHFFFAOYSA-N
XLogP1.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine (CID 64610655) is 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine is CC(C)(C)C(N)CSCCS(C)(=O)=O.
What is the InChIKey of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The InChIKey is FUDSGIOFPSTEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S2/c1-9(2,3)8(10)7-13-5-6-14(4,11)12/h8H,5-7,10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine has a molecular weight of 239.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine is sourced from PubChem (CID 64610655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).