3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride

C9H21ClN2O3S — CID 44657176

IUPAC3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
SMILESC[NH+](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
InChIKeyZCWNJPKILUGSOR-UHFFFAOYSA-N
MW272.80 g/mol
LogP-5.73
Rot. Bonds5

About 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride

3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride (PubChem CID 44657176) has the molecular formula C9H21ClN2O3S and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
PubChem CID44657176
Molecular FormulaC9H21ClN2O3S
Molecular Weight272.80 g/mol
Exact Mass272.10
IUPAC Name3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
SMILESC[NH+](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
InChIKeyZCWNJPKILUGSOR-UHFFFAOYSA-N
XLogP-5.73
TPSA70.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 5-5.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
CID 63966904
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949
4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol
CID 106160353
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
4-(hex-5-ynylamino)-1,1-dioxothiolan-3-ol
CID 103757451
methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl]methanesulfonamide
CID 60884251
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride?
The IUPAC name of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride (CID 44657176) is 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride.
What is the SMILES notation for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride?
The canonical SMILES for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride is C[NH+](C)CCCNC1CS(=O)(=O)CC1O.[Cl-].
What is the InChIKey of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride?
The InChIKey is ZCWNJPKILUGSOR-UHFFFAOYSA-N. 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.
What are the key properties of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride?
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride has a molecular weight of 272.80 g/mol, XLogP of -5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride is sourced from PubChem (CID 44657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).