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

C11H14N2O2S — CID 107770293

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-6(14)7(2)16-11-13-9-5-8(12)3-4-10(9)15-11/h3-7,14H,12H2,1-2H3
InChIKeyIAGDOTOJZMMPSD-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.27
Rot. Bonds3

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

3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol (PubChem CID 107770293) 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]butan-2-ol.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
PubChem CID107770293
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-6(14)7(2)16-11-13-9-5-8(12)3-4-10(9)15-11/h3-7,14H,12H2,1-2H3
InChIKeyIAGDOTOJZMMPSD-UHFFFAOYSA-N
XLogP2.27
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.27
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

3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
CID 61359463
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 61359466
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931886
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 61371809

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol (CID 107770293) is 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol is CC(O)C(C)Sc1nc2cc(N)ccc2o1.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol?
The InChIKey is IAGDOTOJZMMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-6(14)7(2)16-11-13-9-5-8(12)3-4-10(9)15-11/h3-7,14H,12H2,1-2H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol?
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol has a molecular weight of 238.31 g/mol, XLogP of 2.27, 3 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]butan-2-ol is sourced from PubChem (CID 107770293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).