1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol

C11H13NO2S — CID 116831147

IUPAC1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1ccc2ncoc2c1
InChIInChI=1S/C11H13NO2S/c1-15-5-4-10(13)8-2-3-9-11(6-8)14-7-12-9/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyQNGFKRAKRRCHNV-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.61
Rot. Bonds4

About 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol

1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol (PubChem CID 116831147) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
PubChem CID116831147
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1ccc2ncoc2c1
InChIInChI=1S/C11H13NO2S/c1-15-5-4-10(13)8-2-3-9-11(6-8)14-7-12-9/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyQNGFKRAKRRCHNV-UHFFFAOYSA-N
XLogP2.61
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)propan-1-ol
CID 116907694
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
1-(2-methyl-3H-benzimidazol-5-yl)-3-methylsulfanylpropan-1-ol
CID 116831151
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol (CID 116831147) is 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol is CSCCC(O)c1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol?
The InChIKey is QNGFKRAKRRCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-15-5-4-10(13)8-2-3-9-11(6-8)14-7-12-9/h2-3,6-7,10,13H,4-5H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol?
1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol has a molecular weight of 223.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 116831147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).