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

C10H12N2O3S — CID 170820084

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1noc2ccc(C(O)C(O)CS)cc12
InChIInChI=1S/C10H12N2O3S/c11-10-6-3-5(9(14)7(13)4-16)1-2-8(6)15-12-10/h1-3,7,9,13-14,16H,4H2,(H2,11,12)
InChIKeyURQWAJORFOJODI-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.73
Rot. Bonds3

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

1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820084) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820084
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1noc2ccc(C(O)C(O)CS)cc12
InChIInChI=1S/C10H12N2O3S/c11-10-6-3-5(9(14)7(13)4-16)1-2-8(6)15-12-10/h1-3,7,9,13-14,16H,4H2,(H2,11,12)
InChIKeyURQWAJORFOJODI-UHFFFAOYSA-N
XLogP0.73
TPSA92.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(3-amino-1,2-benzoxazol-5-yl)butane-1,2-diol
CID 171881465
4-(3-amino-1,2-benzoxazol-5-yl)-3,4-dihydroxybutanamide
CID 171899382
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(4-aminoquinazolin-6-yl)-3-bromopropane-1,2-diol
CID 171860779
1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820806
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol (CID 170820084) is 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol is Nc1noc2ccc(C(O)C(O)CS)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is URQWAJORFOJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c11-10-6-3-5(9(14)7(13)4-16)1-2-8(6)15-12-10/h1-3,7,9,13-14,16H,4H2,(H2,11,12).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol?
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 240.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).