3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid

C12H24N2O4S — CID 63910843

IUPAC3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid
SMILESCCN(CC)CCNC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O4S/c1-3-14(4-2)8-7-13-12(11(15)16)6-5-9-19(17,18)10-12/h13H,3-10H2,1-2H3,(H,15,16)
InChIKeyWLVCCUBUZCKZIB-UHFFFAOYSA-N
MW292.40 g/mol
LogP-0.05
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid

3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid (PubChem CID 63910843) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid
PubChem CID63910843
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid
SMILESCCN(CC)CCNC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O4S/c1-3-14(4-2)8-7-13-12(11(15)16)6-5-9-19(17,18)10-12/h13H,3-10H2,1-2H3,(H,15,16)
InChIKeyWLVCCUBUZCKZIB-UHFFFAOYSA-N
XLogP-0.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(diethylamino)ethylamino]cyclobutane-1-carboxylic acid
CID 62389636
1-[2-(diethylamino)ethylamino]cyclooctane-1-carboxamide
CID 61005401
methyl 1-[2-(diethylamino)ethylamino]cyclobutane-1-carboxylate
CID 62389297
1-[2-(diethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449379
1-[2-(diethylamino)ethylamino]-3-methoxycyclohexane-1-carboxylic acid
CID 106873019
1-[2-(diethylamino)ethylamino]cyclopropane-1-carboxamide
CID 104577737
4-[2-(diethylamino)ethylamino]-1-methylazepane-4-carboxamide
CID 65074848
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
1-[3-(diethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61191866
1-amino-N-[2-(diethylamino)ethyl]cyclopentane-1-carboxamide
CID 60867384
N-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N',N'-diethylethane-1,2-diamine
CID 65385474
3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid
CID 63911032

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid (CID 63910843) is 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid is CCN(CC)CCNC1(C(=O)O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is WLVCCUBUZCKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-3-14(4-2)8-7-13-12(11(15)16)6-5-9-19(17,18)10-12/h13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid?
3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 63910843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).