5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine

C8H12ClN3O3S — CID 106959070

IUPAC5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nnc(CCCl)o2)C1
InChIInChI=1S/C8H12ClN3O3S/c9-3-1-7-11-12-8(15-7)10-6-2-4-16(13,14)5-6/h6H,1-5H2,(H,10,12)
InChIKeyAUHBWLXPWYIJDP-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.45
Rot. Bonds4

About 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106959070) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106959070
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nnc(CCCl)o2)C1
InChIInChI=1S/C8H12ClN3O3S/c9-3-1-7-11-12-8(15-7)10-6-2-4-16(13,14)5-6/h6H,1-5H2,(H,10,12)
InChIKeyAUHBWLXPWYIJDP-UHFFFAOYSA-N
XLogP0.45
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961474
5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961478
N-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 110456253
5-(2-chloroethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine
CID 106957493
3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol
CID 110456257
5-(2-chloroethyl)-N-(1-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106957600
1,1-dioxo-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]thiolan-3-amine
CID 110653681
5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
CID 106957562
N-(1,1-dioxothian-4-yl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106969373
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173
N-(1,1-dioxothiolan-3-yl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 18109683
5-(2-aminoethyl)-N-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-amine
CID 106964971

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106959070) is 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine is O=S1(=O)CCC(Nc2nnc(CCCl)o2)C1.
What is the InChIKey of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is AUHBWLXPWYIJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c9-3-1-7-11-12-8(15-7)10-6-2-4-16(13,14)5-6/h6H,1-5H2,(H,10,12).
What are the key properties of 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 265.72 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106959070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).