3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol

C12H16N2O2S — CID 79998202

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2O2S/c1-8(5-6-15)17-7-11-14-12-9(13)3-2-4-10(12)16-11/h2-4,8,15H,5-7,13H2,1H3
InChIKeyCYBCSDCQILHDEE-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.41
Rot. Bonds5

About 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol

3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol (PubChem CID 79998202) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol
PubChem CID79998202
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2O2S/c1-8(5-6-15)17-7-11-14-12-9(13)3-2-4-10(12)16-11/h2-4,8,15H,5-7,13H2,1H3
InChIKeyCYBCSDCQILHDEE-UHFFFAOYSA-N
XLogP2.41
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol (CID 79998202) is 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1nc2c(N)cccc2o1.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol?
The InChIKey is CYBCSDCQILHDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(5-6-15)17-7-11-14-12-9(13)3-2-4-10(12)16-11/h2-4,8,15H,5-7,13H2,1H3.
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol?
3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol has a molecular weight of 252.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 79998202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).