1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol

C11H13NO3S — CID 170820110

IUPAC1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1nc2cc(C(O)C(O)CS)ccc2o1
InChIInChI=1S/C11H13NO3S/c1-6-12-8-4-7(2-3-10(8)15-6)11(14)9(13)5-16/h2-4,9,11,13-14,16H,5H2,1H3
InChIKeyIJHZSJCNZHXAOA-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.46
Rot. Bonds3

About 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol

1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820110) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820110
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1nc2cc(C(O)C(O)CS)ccc2o1
InChIInChI=1S/C11H13NO3S/c1-6-12-8-4-7(2-3-10(8)15-6)11(14)9(13)5-16/h2-4,9,11,13-14,16H,5H2,1H3
InChIKeyIJHZSJCNZHXAOA-UHFFFAOYSA-N
XLogP1.46
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934225

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol (CID 170820110) is 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol is Cc1nc2cc(C(O)C(O)CS)ccc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is IJHZSJCNZHXAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6-12-8-4-7(2-3-10(8)15-6)11(14)9(13)5-16/h2-4,9,11,13-14,16H,5H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 239.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).