1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium

C10H20NO4S+ — CID 3547441

IUPAC1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium
SMILESCCCCC([NH2+]C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/p+1
InChIKeyICGVLMZRVUOAQK-UHFFFAOYSA-O
MW250.34 g/mol
LogP-0.62
Rot. Bonds6

About 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium

1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium (PubChem CID 3547441) has the molecular formula C10H20NO4S+ and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium.

Molecular Properties

Compound Name1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium
PubChem CID3547441
Molecular FormulaC10H20NO4S+
Molecular Weight250.34 g/mol
Exact Mass250.11
IUPAC Name1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium
SMILESCCCCC([NH2+]C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/p+1
InChIKeyICGVLMZRVUOAQK-UHFFFAOYSA-O
XLogP-0.62
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate
CID 7032652
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoic acid
CID 102884394
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631799
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735

Frequently Asked Questions

What is the IUPAC name of 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium?
The IUPAC name of 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium (CID 3547441) is 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium.
What is the SMILES notation for 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium?
The canonical SMILES for 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium is CCCCC([NH2+]C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium?
The InChIKey is ICGVLMZRVUOAQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/p+1.
What are the key properties of 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium?
1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium has a molecular weight of 250.34 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium is sourced from PubChem (CID 3547441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).