(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride

C4H9Cl2NO2S — CID 2770184

IUPAC(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CS(=O)(=O)CC1Cl
InChIInChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H
InChIKeyMKBVEVDILHMLNA-UHFFFAOYSA-N
MW206.09 g/mol
LogP-4.36
Rot. Bonds

About (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride

(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride (PubChem CID 2770184) has the molecular formula C4H9Cl2NO2S and a molecular weight of 206.09 g/mol. Its IUPAC name is (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride.

Molecular Properties

Compound Name(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride
PubChem CID2770184
Molecular FormulaC4H9Cl2NO2S
Molecular Weight206.09 g/mol
Exact Mass204.97
IUPAC Name(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CS(=O)(=O)CC1Cl
InChIInChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H
InChIKeyMKBVEVDILHMLNA-UHFFFAOYSA-N
XLogP-4.36
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 5-4.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride?
The IUPAC name of (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride (CID 2770184) is (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride.
What is the SMILES notation for (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride?
The canonical SMILES for (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride is [Cl-].[NH3+]C1CS(=O)(=O)CC1Cl.
What is the InChIKey of (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride?
The InChIKey is MKBVEVDILHMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H.
What are the key properties of (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride?
(4-chloro-1,1-dioxothiolan-3-yl)azanium chloride has a molecular weight of 206.09 g/mol, XLogP of -4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,1-dioxothiolan-3-yl)azanium chloride is sourced from PubChem (CID 2770184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).