(3,4-diamino-4-oxobutyl)-dimethylsulfanium

C6H15N2OS+ — CID 23461244

IUPAC(3,4-diamino-4-oxobutyl)-dimethylsulfanium
SMILESC[S+](C)CCC(N)C(N)=O
InChIInChI=1S/C6H14N2OS/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3,(H-,8,9)/p+1
InChIKeyCUUHXZGUIZXQFI-UHFFFAOYSA-O
MW163.27 g/mol
LogP-0.93
Rot. Bonds4

About (3,4-diamino-4-oxobutyl)-dimethylsulfanium

(3,4-diamino-4-oxobutyl)-dimethylsulfanium (PubChem CID 23461244) has the molecular formula C6H15N2OS+ and a molecular weight of 163.27 g/mol. Its IUPAC name is (3,4-diamino-4-oxobutyl)-dimethylsulfanium.

Molecular Properties

Compound Name(3,4-diamino-4-oxobutyl)-dimethylsulfanium
PubChem CID23461244
Molecular FormulaC6H15N2OS+
Molecular Weight163.27 g/mol
Exact Mass163.09
IUPAC Name(3,4-diamino-4-oxobutyl)-dimethylsulfanium
SMILESC[S+](C)CCC(N)C(N)=O
InChIInChI=1S/C6H14N2OS/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3,(H-,8,9)/p+1
InChIKeyCUUHXZGUIZXQFI-UHFFFAOYSA-O
XLogP-0.93
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diamino-4-oxobutyl)-dimethylsulfanium?
The IUPAC name of (3,4-diamino-4-oxobutyl)-dimethylsulfanium (CID 23461244) is (3,4-diamino-4-oxobutyl)-dimethylsulfanium.
What is the SMILES notation for (3,4-diamino-4-oxobutyl)-dimethylsulfanium?
The canonical SMILES for (3,4-diamino-4-oxobutyl)-dimethylsulfanium is C[S+](C)CCC(N)C(N)=O.
What is the InChIKey of (3,4-diamino-4-oxobutyl)-dimethylsulfanium?
The InChIKey is CUUHXZGUIZXQFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14N2OS/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3,(H-,8,9)/p+1.
What are the key properties of (3,4-diamino-4-oxobutyl)-dimethylsulfanium?
(3,4-diamino-4-oxobutyl)-dimethylsulfanium has a molecular weight of 163.27 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diamino-4-oxobutyl)-dimethylsulfanium is sourced from PubChem (CID 23461244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).