(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid

C10H11NO3S — CID 174492351

IUPAC(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid
SMILESCc1cc2nc(CS(=O)O)oc2cc1C
InChIInChI=1S/C10H11NO3S/c1-6-3-8-9(4-7(6)2)14-10(11-8)5-15(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyMSOBNNZEEAQSOY-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.17
Rot. Bonds2

About (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid

(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid (PubChem CID 174492351) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid
PubChem CID174492351
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid
SMILESCc1cc2nc(CS(=O)O)oc2cc1C
InChIInChI=1S/C10H11NO3S/c1-6-3-8-9(4-7(6)2)14-10(11-8)5-15(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyMSOBNNZEEAQSOY-UHFFFAOYSA-N
XLogP2.17
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(2,2-dimethylpropyl)-5-methyl-1,3-benzoxazole
CID 82231776
1-(2-adamantyl)-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)propan-2-one
CID 161200064
1-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 82230581
3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231160
2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
CID 79960555
4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972352
2-(2-chlorophenoxy)-N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54859022
N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide
CID 54858591
N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide
CID 54858364
(6-methyl-1,3-benzoxazol-2-yl)methanol
CID 83383747
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid?
The IUPAC name of (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid (CID 174492351) is (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid.
What is the SMILES notation for (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid?
The canonical SMILES for (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid is Cc1cc2nc(CS(=O)O)oc2cc1C.
What is the InChIKey of (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid?
The InChIKey is MSOBNNZEEAQSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-6-3-8-9(4-7(6)2)14-10(11-8)5-15(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid?
(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid has a molecular weight of 225.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid is sourced from PubChem (CID 174492351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).