N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate

C6H20N2O3S — CID 170732574

IUPACN-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate
SMILESCCN(C)SNCCOC.O.O
InChIInChI=1S/C6H16N2OS.2H2O/c1-4-8(2)10-7-5-6-9-3;;/h7H,4-6H2,1-3H3;2*1H2
InChIKeyFGGBEXBVYRUIDV-UHFFFAOYSA-N
MW200.30 g/mol
LogP-0.91
Rot. Bonds6

About N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate

N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate (PubChem CID 170732574) has the molecular formula C6H20N2O3S and a molecular weight of 200.30 g/mol. Its IUPAC name is N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate.

Molecular Properties

Compound NameN-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate
PubChem CID170732574
Molecular FormulaC6H20N2O3S
Molecular Weight200.30 g/mol
Exact Mass200.12
IUPAC NameN-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate
SMILESCCN(C)SNCCOC.O.O
InChIInChI=1S/C6H16N2OS.2H2O/c1-4-8(2)10-7-5-6-9-3;;/h7H,4-6H2,1-3H3;2*1H2
InChIKeyFGGBEXBVYRUIDV-UHFFFAOYSA-N
XLogP-0.91
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate?
The IUPAC name of N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate (CID 170732574) is N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate.
What is the SMILES notation for N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate?
The canonical SMILES for N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate is CCN(C)SNCCOC.O.O.
What is the InChIKey of N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate?
The InChIKey is FGGBEXBVYRUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2OS.2H2O/c1-4-8(2)10-7-5-6-9-3;;/h7H,4-6H2,1-3H3;2*1H2.
What are the key properties of N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate?
N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate has a molecular weight of 200.30 g/mol, XLogP of -0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(methyl)amino]sulfanyl-2-methoxyethanamine;dihydrate is sourced from PubChem (CID 170732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).