4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol

C9H20N2O3S — CID 3131601

IUPAC4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol
SMILESCN(C)CCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C9H20N2O3S/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12/h8-10,12H,3-7H2,1-2H3
InChIKeyMUIAFVLRSBWMJH-UHFFFAOYSA-N
MW236.34 g/mol
LogP-1.31
Rot. Bonds5

About 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol

4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol (PubChem CID 3131601) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol
PubChem CID3131601
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol
SMILESCN(C)CCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C9H20N2O3S/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12/h8-10,12H,3-7H2,1-2H3
InChIKeyMUIAFVLRSBWMJH-UHFFFAOYSA-N
XLogP-1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol (CID 3131601) is 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol is CN(C)CCCNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is MUIAFVLRSBWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol?
4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 236.34 g/mol, XLogP of -1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).