N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate

C7H22N2O3S — CID 170722427

IUPACN-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate
SMILESCCN(CC)SNCCOC.O.O
InChIInChI=1S/C7H18N2OS.2H2O/c1-4-9(5-2)11-8-6-7-10-3;;/h8H,4-7H2,1-3H3;2*1H2
InChIKeyBKHDOIDXGDSINA-UHFFFAOYSA-N
MW214.33 g/mol
LogP-0.52
Rot. Bonds7

About N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate

N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate (PubChem CID 170722427) has the molecular formula C7H22N2O3S and a molecular weight of 214.33 g/mol. Its IUPAC name is N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate.

Molecular Properties

Compound NameN-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate
PubChem CID170722427
Molecular FormulaC7H22N2O3S
Molecular Weight214.33 g/mol
Exact Mass214.14
IUPAC NameN-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate
SMILESCCN(CC)SNCCOC.O.O
InChIInChI=1S/C7H18N2OS.2H2O/c1-4-9(5-2)11-8-6-7-10-3;;/h8H,4-7H2,1-3H3;2*1H2
InChIKeyBKHDOIDXGDSINA-UHFFFAOYSA-N
XLogP-0.52
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 5-0.52
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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Related Compounds

CID 4628763
CID 4628763
CID 18447058
CID 18447058
CID 60713711
CID 60713711
CID 87149639
CID 87149639
CID 87548932
CID 87548932
CID 155587227
CID 155587227
CID 155587246
CID 155587246
CID 155587294
CID 155587294
CID 164936155
CID 164936155
CID 170119938
CID 170119938
CID 170732556
CID 170732556
CID 170732574
CID 170732574

Frequently Asked Questions

What is the IUPAC name of N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate?
The IUPAC name of N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate (CID 170722427) is N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate.
What is the SMILES notation for N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate?
The canonical SMILES for N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate is CCN(CC)SNCCOC.O.O.
What is the InChIKey of N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate?
The InChIKey is BKHDOIDXGDSINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2OS.2H2O/c1-4-9(5-2)11-8-6-7-10-3;;/h8H,4-7H2,1-3H3;2*1H2.
What are the key properties of N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate?
N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate has a molecular weight of 214.33 g/mol, XLogP of -0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethylaminosulfanyl)-2-methoxyethanamine;dihydrate is sourced from PubChem (CID 170722427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).