3-(1,3-benzoxazol-2-ylsulfanyl)propanal

C10H9NO2S — CID 54119103

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)propanal
SMILESO=CCCSc1nc2ccccc2o1
InChIInChI=1S/C10H9NO2S/c12-6-3-7-14-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-6H,3,7H2
InChIKeyNMJRQDAECQLMKO-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.51
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)propanal

3-(1,3-benzoxazol-2-ylsulfanyl)propanal (PubChem CID 54119103) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)propanal.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)propanal
PubChem CID54119103
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)propanal
SMILESO=CCCSc1nc2ccccc2o1
InChIInChI=1S/C10H9NO2S/c12-6-3-7-14-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-6H,3,7H2
InChIKeyNMJRQDAECQLMKO-UHFFFAOYSA-N
XLogP2.51
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 23945282

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)propanal?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)propanal (CID 54119103) is 3-(1,3-benzoxazol-2-ylsulfanyl)propanal.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)propanal?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)propanal is O=CCCSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)propanal?
The InChIKey is NMJRQDAECQLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-6-3-7-14-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-6H,3,7H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)propanal?
3-(1,3-benzoxazol-2-ylsulfanyl)propanal has a molecular weight of 207.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)propanal is sourced from PubChem (CID 54119103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).