1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol

C11H13NO3S — CID 5333015

IUPAC1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
SMILESCOCC(O)CSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO3S/c1-14-6-8(13)7-16-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyCELQNDQHCZDJTD-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.93
Rot. Bonds5

About 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol

1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol (PubChem CID 5333015) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
PubChem CID5333015
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
SMILESCOCC(O)CSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO3S/c1-14-6-8(13)7-16-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyCELQNDQHCZDJTD-UHFFFAOYSA-N
XLogP1.93
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
1-[1,3-benzoxazol-2-yl(methyl)amino]-3-methoxypropan-2-ol
CID 54979252
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
(2R)-1-methoxy-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 122135381
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol?
The IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol (CID 5333015) is 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol is COCC(O)CSc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol?
The InChIKey is CELQNDQHCZDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-14-6-8(13)7-16-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol?
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol has a molecular weight of 239.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol is sourced from PubChem (CID 5333015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).