[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride

C4H12Cl2N2O2S — CID 21206173

IUPAC[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C4H10N2O2S.2ClH/c5-3-1-9(7,8)2-4(3)6;;/h3-4H,1-2,5-6H2;2*1H/t3-,4-;;/m1../s1
InChIKeyUYORTFNECMHCAN-XWJKVJTJSA-N
MW223.12 g/mol
LogP-9.36
Rot. Bonds

About [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride

[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride (PubChem CID 21206173) has the molecular formula C4H12Cl2N2O2S and a molecular weight of 223.12 g/mol. Its IUPAC name is [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride.

Molecular Properties

Compound Name[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride
PubChem CID21206173
Molecular FormulaC4H12Cl2N2O2S
Molecular Weight223.12 g/mol
Exact Mass222.00
IUPAC Name[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C4H10N2O2S.2ClH/c5-3-1-9(7,8)2-4(3)6;;/h3-4H,1-2,5-6H2;2*1H/t3-,4-;;/m1../s1
InChIKeyUYORTFNECMHCAN-XWJKVJTJSA-N
XLogP-9.36
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 5-9.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-4-acetamido-1,1-dioxothiolan-3-yl]azanium
CID 7226882
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
(1R,5S)-3λ6-thiabicyclo[3.1.0]hexane 3,3-dioxide
CID 11116105
(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
CID 11871441
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;hydrochloride
CID 170907548
[4-(2-fluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 115020252
1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
CID 85085332
[(1R,2R)-2-aminocyclopropyl]azanium
CID 86306440
(1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163641
(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 124780085
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride?
The IUPAC name of [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride (CID 21206173) is [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride.
What is the SMILES notation for [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride?
The canonical SMILES for [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride is [Cl-].[Cl-].[NH3+][C@@H]1CS(=O)(=O)C[C@H]1[NH3+].
What is the InChIKey of [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride?
The InChIKey is UYORTFNECMHCAN-XWJKVJTJSA-N. The full InChI is InChI=1S/C4H10N2O2S.2ClH/c5-3-1-9(7,8)2-4(3)6;;/h3-4H,1-2,5-6H2;2*1H/t3-,4-;;/m1../s1.
What are the key properties of [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride?
[(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride has a molecular weight of 223.12 g/mol, XLogP of -9.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-azaniumyl-1,1-dioxothiolan-3-yl]azanium dichloride is sourced from PubChem (CID 21206173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).