3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine

C12H16N2OS — CID 61386489

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
SMILESCCNCCCSc1nc2ccccc2o1
InChIInChI=1S/C12H16N2OS/c1-2-13-8-5-9-16-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeyJPNPDGULTJZFCF-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.92
Rot. Bonds6

About 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine

3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine (PubChem CID 61386489) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
PubChem CID61386489
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
SMILESCCNCCCSc1nc2ccccc2o1
InChIInChI=1S/C12H16N2OS/c1-2-13-8-5-9-16-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeyJPNPDGULTJZFCF-UHFFFAOYSA-N
XLogP2.92
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.92
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-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
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)propanal
CID 54119103
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
CID 18584279
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine (CID 61386489) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine is CCNCCCSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine?
The InChIKey is JPNPDGULTJZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-13-8-5-9-16-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7,13H,2,5,8-9H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine?
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 2.92, 6 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)-N-ethylpropan-1-amine is sourced from PubChem (CID 61386489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).