N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine

C9H19NO4S — CID 63923418

IUPACN-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
SMILESCOC(CNC1CCCS(=O)(=O)C1)OC
InChIInChI=1S/C9H19NO4S/c1-13-9(14-2)6-10-8-4-3-5-15(11,12)7-8/h8-10H,3-7H2,1-2H3
InChIKeyLKXNPBQFTPWINL-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.23
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine

N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine (PubChem CID 63923418) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
PubChem CID63923418
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC NameN-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
SMILESCOC(CNC1CCCS(=O)(=O)C1)OC
InChIInChI=1S/C9H19NO4S/c1-13-9(14-2)6-10-8-4-3-5-15(11,12)7-8/h8-10H,3-7H2,1-2H3
InChIKeyLKXNPBQFTPWINL-UHFFFAOYSA-N
XLogP-0.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-(2-cyclopropylpropyl)-1,1-dioxothian-3-amine
CID 115900871
1,1-dioxo-N-(2-piperidin-1-ylpropyl)thian-3-amine
CID 63921831
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
CID 63922339
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63924316
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
1-(cyclopropylamino)-N-(1,1-dioxothian-3-yl)propane-2-sulfonamide
CID 106065916

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine (CID 63923418) is N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine is COC(CNC1CCCS(=O)(=O)C1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine?
The InChIKey is LKXNPBQFTPWINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-13-9(14-2)6-10-8-4-3-5-15(11,12)7-8/h8-10H,3-7H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine?
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine has a molecular weight of 237.32 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).