2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride

C7H18Cl2N2O2S — CID 102567058

IUPAC2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride
SMILESCC1([NH2+]CC[NH3+])CCS(=O)(=O)C1.[Cl-].[Cl-]
InChIInChI=1S/C7H16N2O2S.2ClH/c1-7(9-4-3-8)2-5-12(10,11)6-7;;/h9H,2-6,8H2,1H3;2*1H
InChIKeyDWPOEDDTRGERTH-UHFFFAOYSA-N
MW265.21 g/mol
LogP-8.62
Rot. Bonds3

About 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride

2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride (PubChem CID 102567058) has the molecular formula C7H18Cl2N2O2S and a molecular weight of 265.21 g/mol. Its IUPAC name is 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride.

Molecular Properties

Compound Name2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride
PubChem CID102567058
Molecular FormulaC7H18Cl2N2O2S
Molecular Weight265.21 g/mol
Exact Mass264.05
IUPAC Name2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride
SMILESCC1([NH2+]CC[NH3+])CCS(=O)(=O)C1.[Cl-].[Cl-]
InChIInChI=1S/C7H16N2O2S.2ClH/c1-7(9-4-3-8)2-5-12(10,11)6-7;;/h9H,2-6,8H2,1H3;2*1H
InChIKeyDWPOEDDTRGERTH-UHFFFAOYSA-N
XLogP-8.62
TPSA78.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 5-8.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
3-ethenyl-3-methylthiolane 1,1-dioxide
CID 162359414
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
4-methyl-1,1-dioxothian-4-ol
CID 58387715
4-methyl-1,1-dioxothian-4-amine
CID 58641892
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
CID 7059090

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride?
The IUPAC name of 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride (CID 102567058) is 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride.
What is the SMILES notation for 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride?
The canonical SMILES for 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride is CC1([NH2+]CC[NH3+])CCS(=O)(=O)C1.[Cl-].[Cl-].
What is the InChIKey of 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride?
The InChIKey is DWPOEDDTRGERTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S.2ClH/c1-7(9-4-3-8)2-5-12(10,11)6-7;;/h9H,2-6,8H2,1H3;2*1H.
What are the key properties of 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride?
2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride has a molecular weight of 265.21 g/mol, XLogP of -8.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium dichloride is sourced from PubChem (CID 102567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).