3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one

C11H14N2O2S — CID 116830693

IUPAC3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCNC(CS)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H14N2O2S/c1-12-8(6-16)7-3-4-9-10(5-7)15-11(14)13(9)2/h3-5,8,12,16H,6H2,1-2H3
InChIKeyZZWDKSARGCACQC-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.32
Rot. Bonds3

About 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one

3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one (PubChem CID 116830693) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
PubChem CID116830693
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCNC(CS)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H14N2O2S/c1-12-8(6-16)7-3-4-9-10(5-7)15-11(14)13(9)2/h3-5,8,12,16H,6H2,1-2H3
InChIKeyZZWDKSARGCACQC-UHFFFAOYSA-N
XLogP1.32
TPSA47.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116958066
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[2-cyclopropyl-1-(methylamino)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 62298654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one (CID 116830693) is 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one is CNC(CS)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one?
The InChIKey is ZZWDKSARGCACQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-12-8(6-16)7-3-4-9-10(5-7)15-11(14)13(9)2/h3-5,8,12,16H,6H2,1-2H3.
What are the key properties of 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one?
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 116830693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).