2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

C14H11ClN2O2S — CID 61367490

IUPAC2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3ccccc3Cl)oc2c1
InChIInChI=1S/C14H11ClN2O2S/c15-11-4-2-1-3-9(11)8-20(18)14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2
InChIKeyPHRKPKMDVZUAIP-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.37
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (PubChem CID 61367490) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
PubChem CID61367490
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3ccccc3Cl)oc2c1
InChIInChI=1S/C14H11ClN2O2S/c15-11-4-2-1-3-9(11)8-20(18)14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2
InChIKeyPHRKPKMDVZUAIP-UHFFFAOYSA-N
XLogP3.37
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.37
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

CID 54446128
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CID 2620923
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CID 2305047
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CID 708044
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CID 53238363
CID 53238363
CID 16015886
CID 16015886
CID 16015888
CID 16015888
CID 44391877
CID 44391877
CID 673927
CID 673927
CID 599952
CID 599952
CID 39112111
CID 39112111
CID 719289
CID 719289

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (CID 61367490) is 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)Cc3ccccc3Cl)oc2c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The InChIKey is PHRKPKMDVZUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-11-4-2-1-3-9(11)8-20(18)14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine has a molecular weight of 306.77 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61367490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).