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

C9H20ClN2O3S- — CID 21179791

IUPAC4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride
SMILESCN(C)CCCNC1CS(=O)(=O)CC1O.[Cl-]
InChIInChI=1S/C9H20N2O3S.ClH/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12;/h8-10,12H,3-7H2,1-2H3;1H/p-1
InChIKeyZCWNJPKILUGSOR-UHFFFAOYSA-M
MW271.79 g/mol
LogP-4.31
Rot. Bonds5

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

4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride (PubChem CID 21179791) has the molecular formula C9H20ClN2O3S- and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride
PubChem CID21179791
Molecular FormulaC9H20ClN2O3S-
Molecular Weight271.79 g/mol
Exact Mass271.09
IUPAC Name4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride
SMILESCN(C)CCCNC1CS(=O)(=O)CC1O.[Cl-]
InChIInChI=1S/C9H20N2O3S.ClH/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12;/h8-10,12H,3-7H2,1-2H3;1H/p-1
InChIKeyZCWNJPKILUGSOR-UHFFFAOYSA-M
XLogP-4.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 5-4.31
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 chloride?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride (CID 21179791) is 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride is CN(C)CCCNC1CS(=O)(=O)CC1O.[Cl-].
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride?
The InChIKey is ZCWNJPKILUGSOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O3S.ClH/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12;/h8-10,12H,3-7H2,1-2H3;1H/p-1.
What are the key properties of 4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride?
4-[3-(dimethylamino)propylamino]-1,1-dioxothiolan-3-ol chloride has a molecular weight of 271.79 g/mol, XLogP of -4.31, 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 chloride is sourced from PubChem (CID 21179791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).