2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile

C11H11N3OS — CID 63054077

IUPAC2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
SMILESN#CC(N)CCSc1nc2ccccc2o1
InChIInChI=1S/C11H11N3OS/c12-7-8(13)5-6-16-11-14-9-3-1-2-4-10(9)15-11/h1-4,8H,5-6,13H2
InChIKeyFBLXWDSAZPCPKR-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.16
Rot. Bonds4

About 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile

2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile (PubChem CID 63054077) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
PubChem CID63054077
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
SMILESN#CC(N)CCSc1nc2ccccc2o1
InChIInChI=1S/C11H11N3OS/c12-7-8(13)5-6-16-11-14-9-3-1-2-4-10(9)15-11/h1-4,8H,5-6,13H2
InChIKeyFBLXWDSAZPCPKR-UHFFFAOYSA-N
XLogP2.16
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808
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 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile?
The IUPAC name of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile (CID 63054077) is 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile is N#CC(N)CCSc1nc2ccccc2o1.
What is the InChIKey of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile?
The InChIKey is FBLXWDSAZPCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-7-8(13)5-6-16-11-14-9-3-1-2-4-10(9)15-11/h1-4,8H,5-6,13H2.
What are the key properties of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile?
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile has a molecular weight of 233.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 63054077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).