1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine

C11H14N2OS — CID 66217967

IUPAC1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-8(12)6-15-7-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3
InChIKeyVWUAYGWRZFFONL-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.41
Rot. Bonds4

About 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine

1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine (PubChem CID 66217967) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
PubChem CID66217967
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCc1nc2ccccc2o1
InChIInChI=1S/C11H14N2OS/c1-8(12)6-15-7-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3
InChIKeyVWUAYGWRZFFONL-UHFFFAOYSA-N
XLogP2.41
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 97031002
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]propan-2-amine
CID 66219480
2-ethyl-1,3-benzoxazole
CID 23239
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
2-but-2-enyl-1,3-benzoxazole
CID 86020978
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine (CID 66217967) is 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine is CC(N)CSCc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine?
The InChIKey is VWUAYGWRZFFONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8(12)6-15-7-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine?
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine has a molecular weight of 222.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine is sourced from PubChem (CID 66217967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).