(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine

C8H9ClN3O2S+ — CID 2042140

IUPAC(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine
SMILESNC1=[NH+]S(=O)(=O)N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN3O2S/c9-6-3-1-2-5(4-6)7-8(10)12-15(13,14)11-7/h1-4,7,11H,(H2,10,12)/p+1/t7-/m1/s1
InChIKeyKEXNNJMTRHTECK-SSDOTTSWSA-O
MW246.70 g/mol
LogP-1.33
Rot. Bonds1

About (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine

(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine (PubChem CID 2042140) has the molecular formula C8H9ClN3O2S+ and a molecular weight of 246.70 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine.

Molecular Properties

Compound Name(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine
PubChem CID2042140
Molecular FormulaC8H9ClN3O2S+
Molecular Weight246.70 g/mol
Exact Mass246.01
IUPAC Name(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine
SMILESNC1=[NH+]S(=O)(=O)N[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN3O2S/c9-6-3-1-2-5(4-6)7-8(10)12-15(13,14)11-7/h1-4,7,11H,(H2,10,12)/p+1/t7-/m1/s1
InChIKeyKEXNNJMTRHTECK-SSDOTTSWSA-O
XLogP-1.33
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine?
The IUPAC name of (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine (CID 2042140) is (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine.
What is the SMILES notation for (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine?
The canonical SMILES for (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine is NC1=[NH+]S(=O)(=O)N[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine?
The InChIKey is KEXNNJMTRHTECK-SSDOTTSWSA-O. The full InChI is InChI=1S/C8H8ClN3O2S/c9-6-3-1-2-5(4-6)7-8(10)12-15(13,14)11-7/h1-4,7,11H,(H2,10,12)/p+1/t7-/m1/s1.
What are the key properties of (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine?
(3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine has a molecular weight of 246.70 g/mol, XLogP of -1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chlorophenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-5-ium-4-amine is sourced from PubChem (CID 2042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).