(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C13H16ClN3OS2 — CID 104909517

IUPAC(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C13H16ClN3OS2/c1-19-6-5-11(15)13-16-12(17-18-13)8-20-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8,15H2,1H3/t11-/m0/s1
InChIKeyKJQYNFKMMFORPU-NSHDSACASA-N
MW329.88 g/mol
LogP3.77
Rot. Bonds7

About (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 104909517) has the molecular formula C13H16ClN3OS2 and a molecular weight of 329.88 g/mol. Its IUPAC name is (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID104909517
Molecular FormulaC13H16ClN3OS2
Molecular Weight329.88 g/mol
Exact Mass329.04
IUPAC Name(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C13H16ClN3OS2/c1-19-6-5-11(15)13-16-12(17-18-13)8-20-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8,15H2,1H3/t11-/m0/s1
InChIKeyKJQYNFKMMFORPU-NSHDSACASA-N
XLogP3.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899541
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43452599
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676
2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 66148470
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66147100
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66147101
3-amino-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 65143943
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 104909517) is (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCC[C@H](N)c1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KJQYNFKMMFORPU-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3OS2/c1-19-6-5-11(15)13-16-12(17-18-13)8-20-10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8,15H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 329.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 104909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).