2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine

C12H10N2O2S2 — CID 79999913

IUPAC2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CS(=O)c3cccs3)nc12
InChIInChI=1S/C12H10N2O2S2/c13-8-3-1-4-9-12(8)14-10(16-9)7-18(15)11-5-2-6-17-11/h1-6H,7,13H2
InChIKeyUNQRIPIKHIRLNG-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.78
Rot. Bonds3

About 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine

2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine (PubChem CID 79999913) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
PubChem CID79999913
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(CS(=O)c3cccs3)nc12
InChIInChI=1S/C12H10N2O2S2/c13-8-3-1-4-9-12(8)14-10(16-9)7-18(15)11-5-2-6-17-11/h1-6H,7,13H2
InChIKeyUNQRIPIKHIRLNG-UHFFFAOYSA-N
XLogP2.78
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79997794
2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79999533
2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-4-amine
CID 79022482
5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115911994
2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
CID 79994794
2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine
CID 82346463
2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
CID 82346442
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
CID 79996159
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 79994775
2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine
CID 79022264
2-(2-methoxyethoxymethyl)-1,3-benzoxazol-4-amine
CID 79998169

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine (CID 79999913) is 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(CS(=O)c3cccs3)nc12.
What is the InChIKey of 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The InChIKey is UNQRIPIKHIRLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c13-8-3-1-4-9-12(8)14-10(16-9)7-18(15)11-5-2-6-17-11/h1-6H,7,13H2.
What are the key properties of 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine?
2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine has a molecular weight of 278.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79999913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).