6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one

C11H14N2O2S — CID 116830424

IUPAC6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CSC)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H14N2O2S/c1-12-9(6-16-2)7-3-4-8-10(5-7)15-11(14)13-8/h3-5,9,12H,6H2,1-2H3,(H,13,14)
InChIKeyYVQMGBMYSPILNF-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.74
Rot. Bonds4

About 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one

6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116830424) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
PubChem CID116830424
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CSC)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H14N2O2S/c1-12-9(6-16-2)7-3-4-8-10(5-7)15-11(14)13-8/h3-5,9,12H,6H2,1-2H3,(H,13,14)
InChIKeyYVQMGBMYSPILNF-UHFFFAOYSA-N
XLogP1.74
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[(3-methoxyphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486103
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
6-[1-(ethylamino)-3,4,4-trimethylpentyl]-3H-1,3-benzoxazol-2-one
CID 63832546

Frequently Asked Questions

What is the IUPAC name of 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one (CID 116830424) is 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one is CNC(CSC)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YVQMGBMYSPILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-12-9(6-16-2)7-3-4-8-10(5-7)15-11(14)13-8/h3-5,9,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one?
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116830424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).