1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol

C9H9NO2S — CID 116830039

IUPAC1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
SMILESOC(CS)c1ccc2ncoc2c1
InChIInChI=1S/C9H9NO2S/c11-8(4-13)6-1-2-7-9(3-6)12-5-10-7/h1-3,5,8,11,13H,4H2
InChIKeyPJJWYPIQIQBDOE-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.79
Rot. Bonds2

About 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol

1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol (PubChem CID 116830039) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
PubChem CID116830039
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
SMILESOC(CS)c1ccc2ncoc2c1
InChIInChI=1S/C9H9NO2S/c11-8(4-13)6-1-2-7-9(3-6)12-5-10-7/h1-3,5,8,11,13H,4H2
InChIKeyPJJWYPIQIQBDOE-UHFFFAOYSA-N
XLogP1.79
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
CID 116831147
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937387
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)propan-1-ol
CID 116907694
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
1-(1,3-benzoxazol-6-yl)-1-chloro-N,N-dimethylmethanamine
CID 116915255
2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
CID 116833862

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol (CID 116830039) is 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol is OC(CS)c1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol?
The InChIKey is PJJWYPIQIQBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-8(4-13)6-1-2-7-9(3-6)12-5-10-7/h1-3,5,8,11,13H,4H2.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol?
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol has a molecular weight of 195.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol is sourced from PubChem (CID 116830039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).