4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline

C10H9ClN2OS — CID 106921858

IUPAC4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(Cl)cc1CSc1ncco1
InChIInChI=1S/C10H9ClN2OS/c11-8-1-2-9(12)7(5-8)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyVIRYYSGJWSRSLZ-UHFFFAOYSA-N
MW240.72 g/mol
LogP3.20
Rot. Bonds3

About 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline

4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline (PubChem CID 106921858) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
PubChem CID106921858
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(Cl)cc1CSc1ncco1
InChIInChI=1S/C10H9ClN2OS/c11-8-1-2-9(12)7(5-8)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyVIRYYSGJWSRSLZ-UHFFFAOYSA-N
XLogP3.20
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761
[5-(1,3-oxazol-2-ylsulfanylmethyl)furan-2-yl]methanamine
CID 106927256
4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 79582518
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
CID 79582688
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1,3-oxazole
CID 106921258
N-methyl-1-[5-(1,3-oxazol-2-ylsulfanylmethyl)furan-2-yl]methanamine
CID 106927384
1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
N-[[5-(1,3-oxazol-2-ylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 106927475
N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 106926444
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline (CID 106921858) is 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline is Nc1ccc(Cl)cc1CSc1ncco1.
What is the InChIKey of 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The InChIKey is VIRYYSGJWSRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-8-1-2-9(12)7(5-8)6-15-10-13-3-4-14-10/h1-5H,6,12H2.
What are the key properties of 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline has a molecular weight of 240.72 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 106921858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).