2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine

C11H14N2OS — CID 53211552

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
SMILESCCNCCSc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-2-12-7-8-15-11-13-9-5-3-4-6-10(9)14-11/h3-6,12H,2,7-8H2,1H3
InChIKeyRJVOSAWUQYHVQA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.53
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine

2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine (PubChem CID 53211552) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
PubChem CID53211552
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
SMILESCCNCCSc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-2-12-7-8-15-11-13-9-5-3-4-6-10(9)14-11/h3-6,12H,2,7-8H2,1H3
InChIKeyRJVOSAWUQYHVQA-UHFFFAOYSA-N
XLogP2.53
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.53
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

3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 62577042
1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
CID 64650346

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine (CID 53211552) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine is CCNCCSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine?
The InChIKey is RJVOSAWUQYHVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-12-7-8-15-11-13-9-5-3-4-6-10(9)14-11/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine has a molecular weight of 222.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine is sourced from PubChem (CID 53211552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).