3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

C10H10ClN3OS — CID 43305480

IUPAC3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2ccc(N)cc2Cl)no1
InChIInChI=1S/C10H10ClN3OS/c1-6-13-10(14-15-6)5-16-9-3-2-7(12)4-8(9)11/h2-4H,5,12H2,1H3
InChIKeySBVNKNGWMHYVSZ-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.91
Rot. Bonds3

About 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 43305480) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID43305480
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESCc1nc(CSc2ccc(N)cc2Cl)no1
InChIInChI=1S/C10H10ClN3OS/c1-6-13-10(14-15-6)5-16-9-3-2-7(12)4-8(9)11/h2-4H,5,12H2,1H3
InChIKeySBVNKNGWMHYVSZ-UHFFFAOYSA-N
XLogP2.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 43305480) is 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is Cc1nc(CSc2ccc(N)cc2Cl)no1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is SBVNKNGWMHYVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-6-13-10(14-15-6)5-16-9-3-2-7(12)4-8(9)11/h2-4H,5,12H2,1H3.
What are the key properties of 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 255.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).