4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol

C11H13NO2S — CID 43510116

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
SMILESOCCCCSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO2S/c13-7-3-4-8-15-11-12-9-5-1-2-6-10(9)14-11/h1-2,5-6,13H,3-4,7-8H2
InChIKeyBODNKTHAVDHBJI-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.69
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol

4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol (PubChem CID 43510116) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
PubChem CID43510116
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
SMILESOCCCCSc1nc2ccccc2o1
InChIInChI=1S/C11H13NO2S/c13-7-3-4-8-15-11-12-9-5-1-2-6-10(9)14-11/h1-2,5-6,13H,3-4,7-8H2
InChIKeyBODNKTHAVDHBJI-UHFFFAOYSA-N
XLogP2.69
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol (CID 43510116) is 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol is OCCCCSc1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol?
The InChIKey is BODNKTHAVDHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-7-3-4-8-15-11-12-9-5-1-2-6-10(9)14-11/h1-2,5-6,13H,3-4,7-8H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol?
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol has a molecular weight of 223.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 43510116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).