2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine

C13H16N2O2S — CID 107748267

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESCC1OCCC1SCc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H16N2O2S/c1-8-12(4-5-16-8)18-7-13-15-10-6-9(14)2-3-11(10)17-13/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyFDVYWRIYRAUFHC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.82
Rot. Bonds3

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine

2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine (PubChem CID 107748267) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
PubChem CID107748267
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESCC1OCCC1SCc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H16N2O2S/c1-8-12(4-5-16-8)18-7-13-15-10-6-9(14)2-3-11(10)17-13/h2-3,6,8,12H,4-5,7,14H2,1H3
InChIKeyFDVYWRIYRAUFHC-UHFFFAOYSA-N
XLogP2.82
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073
2-[2-(oxolan-2-yl)ethyl]-1,3-benzoxazol-5-amine
CID 65155627
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 107748465
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 115558977
2-[(3,4-dimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
CID 79973320
2-[[methyl(oxolan-3-yl)amino]methyl]-1,3-benzoxazol-5-amine
CID 82732996
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
CID 107747619
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087
2-methyl-4-(2-methyloxolan-3-yl)sulfanylquinolin-6-amine
CID 107747606

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine (CID 107748267) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine is CC1OCCC1SCc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The InChIKey is FDVYWRIYRAUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-12(4-5-16-8)18-7-13-15-10-6-9(14)2-3-11(10)17-13/h2-3,6,8,12H,4-5,7,14H2,1H3.
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine has a molecular weight of 264.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 107748267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).