[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium

C8H18N3O2S2+ — CID 54551480

IUPAC[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium
SMILESCSC(C)=[N+](C)OC(=O)N(C)SN(C)C
InChIInChI=1S/C8H18N3O2S2/c1-7(14-6)10(4)13-8(12)11(5)15-9(2)3/h1-6H3/q+1
InChIKeyYRXYQIBENHGBCY-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.52
Rot. Bonds3

About [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium

[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium (PubChem CID 54551480) has the molecular formula C8H18N3O2S2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium.

Molecular Properties

Compound Name[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium
PubChem CID54551480
Molecular FormulaC8H18N3O2S2+
Molecular Weight252.38 g/mol
Exact Mass252.08
IUPAC Name[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium
SMILESCSC(C)=[N+](C)OC(=O)N(C)SN(C)C
InChIInChI=1S/C8H18N3O2S2/c1-7(14-6)10(4)13-8(12)11(5)15-9(2)3/h1-6H3/q+1
InChIKeyYRXYQIBENHGBCY-UHFFFAOYSA-N
XLogP1.52
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium?
The IUPAC name of [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium (CID 54551480) is [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium.
What is the SMILES notation for [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium?
The canonical SMILES for [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium is CSC(C)=[N+](C)OC(=O)N(C)SN(C)C.
What is the InChIKey of [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium?
The InChIKey is YRXYQIBENHGBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N3O2S2/c1-7(14-6)10(4)13-8(12)11(5)15-9(2)3/h1-6H3/q+1.
What are the key properties of [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium?
[dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium has a molecular weight of 252.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylaminosulfanyl(methyl)carbamoyl]oxy-methyl-(1-methylsulfanylethylidene)azanium is sourced from PubChem (CID 54551480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).