(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

C11H12Cl3N3OS — CID 6603429

IUPAC(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1nnc(SCc2ccc(Cl)cc2Cl)o1.Cl
InChIInChI=1S/C11H11Cl2N3OS.ClH/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13;/h2-4,6H,5,14H2,1H3;1H/t6-;/m0./s1
InChIKeySMMUIVLUUGHEEU-RGMNGODLSA-N
MW340.66 g/mol
LogP4.11
Rot. Bonds4

About (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (PubChem CID 6603429) has the molecular formula C11H12Cl3N3OS and a molecular weight of 340.66 g/mol. Its IUPAC name is (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
PubChem CID6603429
Molecular FormulaC11H12Cl3N3OS
Molecular Weight340.66 g/mol
Exact Mass338.98
IUPAC Name(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1nnc(SCc2ccc(Cl)cc2Cl)o1.Cl
InChIInChI=1S/C11H11Cl2N3OS.ClH/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13;/h2-4,6H,5,14H2,1H3;1H/t6-;/m0./s1
InChIKeySMMUIVLUUGHEEU-RGMNGODLSA-N
XLogP4.11
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride (CID 6603429) is (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is C[C@H](N)c1nnc(SCc2ccc(Cl)cc2Cl)o1.Cl.
What is the InChIKey of (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
The InChIKey is SMMUIVLUUGHEEU-RGMNGODLSA-N. The full InChI is InChI=1S/C11H11Cl2N3OS.ClH/c1-6(14)10-15-16-11(17-10)18-5-7-2-3-8(12)4-9(7)13;/h2-4,6H,5,14H2,1H3;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride?
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride has a molecular weight of 340.66 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 6603429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).