3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol

C11H14N2O2S — CID 79890299

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-7(5-14)6-16-11-13-9-4-8(12)2-3-10(9)15-11/h2-4,7,14H,5-6,12H2,1H3
InChIKeyKAPWHNXIZVURLB-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.13
Rot. Bonds4

About 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol

3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol (PubChem CID 79890299) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
PubChem CID79890299
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-7(5-14)6-16-11-13-9-4-8(12)2-3-10(9)15-11/h2-4,7,14H,5-6,12H2,1H3
InChIKeyKAPWHNXIZVURLB-UHFFFAOYSA-N
XLogP2.13
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol (CID 79890299) is 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol is CC(CO)CSc1nc2cc(N)ccc2o1.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The InChIKey is KAPWHNXIZVURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(5-14)6-16-11-13-9-4-8(12)2-3-10(9)15-11/h2-4,7,14H,5-6,12H2,1H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol has a molecular weight of 238.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 79890299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).