N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine

C10H13NO2S — CID 117302060

IUPACN-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine
SMILESCC1(C)Oc2c(CNO)cccc2S1
InChIInChI=1S/C10H13NO2S/c1-10(2)13-9-7(6-11-12)4-3-5-8(9)14-10/h3-5,11-12H,6H2,1-2H3
InChIKeyYWBUIPUYZAOKAL-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.39
Rot. Bonds2

About N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine

N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine (PubChem CID 117302060) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine
PubChem CID117302060
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameN-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine
SMILESCC1(C)Oc2c(CNO)cccc2S1
InChIInChI=1S/C10H13NO2S/c1-10(2)13-9-7(6-11-12)4-3-5-8(9)14-10/h3-5,11-12H,6H2,1-2H3
InChIKeyYWBUIPUYZAOKAL-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine?
The IUPAC name of N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine (CID 117302060) is N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine is CC1(C)Oc2c(CNO)cccc2S1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine?
The InChIKey is YWBUIPUYZAOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2)13-9-7(6-11-12)4-3-5-8(9)14-10/h3-5,11-12H,6H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine?
N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine has a molecular weight of 211.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-benzoxathiol-7-yl)methyl]hydroxylamine is sourced from PubChem (CID 117302060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).