3-[(sulfinoamino)methyl]-1,2-benzoxazole

C8H8N2O3S — CID 174481963

IUPAC3-[(sulfinoamino)methyl]-1,2-benzoxazole
SMILESO=S(O)NCc1noc2ccccc12
InChIInChI=1S/C8H8N2O3S/c11-14(12)9-5-7-6-3-1-2-4-8(6)13-10-7/h1-4,9H,5H2,(H,11,12)
InChIKeyBUVSULNMIRRQIT-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.05
Rot. Bonds3

About 3-[(sulfinoamino)methyl]-1,2-benzoxazole

3-[(sulfinoamino)methyl]-1,2-benzoxazole (PubChem CID 174481963) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[(sulfinoamino)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(sulfinoamino)methyl]-1,2-benzoxazole
PubChem CID174481963
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name3-[(sulfinoamino)methyl]-1,2-benzoxazole
SMILESO=S(O)NCc1noc2ccccc12
InChIInChI=1S/C8H8N2O3S/c11-14(12)9-5-7-6-3-1-2-4-8(6)13-10-7/h1-4,9H,5H2,(H,11,12)
InChIKeyBUVSULNMIRRQIT-UHFFFAOYSA-N
XLogP1.05
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
CID 46274751
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
CID 46274750
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
3-(1,2-benzoxazol-3-ylmethyl)-1-methyl-1-(2-methylphenyl)urea
CID 20901345
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
CID 126458830
2-(1,2-benzoxazol-3-yl)-N-(2H-triazol-4-yl)acetamide
CID 155949741
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-(1,2-benzoxazol-3-ylmethyl)-3-(6-methyl-2-pyridinyl)urea
CID 46274745
3-(methoxymethyl)-1,2-benzoxazole
CID 119083448
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787

Frequently Asked Questions

What is the IUPAC name of 3-[(sulfinoamino)methyl]-1,2-benzoxazole?
The IUPAC name of 3-[(sulfinoamino)methyl]-1,2-benzoxazole (CID 174481963) is 3-[(sulfinoamino)methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(sulfinoamino)methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(sulfinoamino)methyl]-1,2-benzoxazole is O=S(O)NCc1noc2ccccc12.
What is the InChIKey of 3-[(sulfinoamino)methyl]-1,2-benzoxazole?
The InChIKey is BUVSULNMIRRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-14(12)9-5-7-6-3-1-2-4-8(6)13-10-7/h1-4,9H,5H2,(H,11,12).
What are the key properties of 3-[(sulfinoamino)methyl]-1,2-benzoxazole?
3-[(sulfinoamino)methyl]-1,2-benzoxazole has a molecular weight of 212.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(sulfinoamino)methyl]-1,2-benzoxazole is sourced from PubChem (CID 174481963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).