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

C11H13NO2S — CID 79033827

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
SMILESCC(O)C(C)Sc1nc2ccccc2o1
InChIInChI=1S/C11H13NO2S/c1-7(13)8(2)15-11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3
InChIKeyKECSNXNVVYWCMR-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.69
Rot. Bonds3

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

3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol (PubChem CID 79033827) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
PubChem CID79033827
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
SMILESCC(O)C(C)Sc1nc2ccccc2o1
InChIInChI=1S/C11H13NO2S/c1-7(13)8(2)15-11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3
InChIKeyKECSNXNVVYWCMR-UHFFFAOYSA-N
XLogP2.69
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 75869002
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 41473760
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol (CID 79033827) is 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol is CC(O)C(C)Sc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol?
The InChIKey is KECSNXNVVYWCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(13)8(2)15-11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol?
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol has a molecular weight of 223.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol is sourced from PubChem (CID 79033827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).