2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine

C15H13ClN2OS — CID 103288347

IUPAC2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CSCc3ccccc3Cl)nc12
InChIInChI=1S/C15H13ClN2OS/c16-11-5-2-1-4-10(11)8-20-9-14-18-15-12(17)6-3-7-13(15)19-14/h1-7H,8-9,17H2
InChIKeyHCSUBXMGJFYWLZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.50
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine

2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine (PubChem CID 103288347) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine
PubChem CID103288347
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CSCc3ccccc3Cl)nc12
InChIInChI=1S/C15H13ClN2OS/c16-11-5-2-1-4-10(11)8-20-9-14-18-15-12(17)6-3-7-13(15)19-14/h1-7H,8-9,17H2
InChIKeyHCSUBXMGJFYWLZ-UHFFFAOYSA-N
XLogP4.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine (CID 103288347) is 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(CSCc3ccccc3Cl)nc12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine?
The InChIKey is HCSUBXMGJFYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-11-5-2-1-4-10(11)8-20-9-14-18-15-12(17)6-3-7-13(15)19-14/h1-7H,8-9,17H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine?
2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine has a molecular weight of 304.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 103288347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).