3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine

C12H16N2OS — CID 43530609

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
SMILESCCC(CCN)Sc1nc2ccccc2o1
InChIInChI=1S/C12H16N2OS/c1-2-9(7-8-13)16-12-14-10-5-3-4-6-11(10)15-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyRQTGJSKVXHNFEL-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.05
Rot. Bonds5

About 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine

3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine (PubChem CID 43530609) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
PubChem CID43530609
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
SMILESCCC(CCN)Sc1nc2ccccc2o1
InChIInChI=1S/C12H16N2OS/c1-2-9(7-8-13)16-12-14-10-5-3-4-6-11(10)15-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyRQTGJSKVXHNFEL-UHFFFAOYSA-N
XLogP3.05
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine (CID 43530609) is 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine is CCC(CCN)Sc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine?
The InChIKey is RQTGJSKVXHNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-9(7-8-13)16-12-14-10-5-3-4-6-11(10)15-12/h3-6,9H,2,7-8,13H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine?
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 3.05, 5 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)pentan-1-amine is sourced from PubChem (CID 43530609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).