O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine

C9H20N2O2S — CID 131048347

IUPACO-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine
SMILESCC1(C)CCN(CCON)CCS1=O
InChIInChI=1S/C9H20N2O2S/c1-9(2)3-4-11(5-7-13-10)6-8-14(9)12/h3-8,10H2,1-2H3
InChIKeyODZXHPWKCCXHAP-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.11
Rot. Bonds3

About O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine

O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine (PubChem CID 131048347) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine
PubChem CID131048347
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC NameO-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine
SMILESCC1(C)CCN(CCON)CCS1=O
InChIInChI=1S/C9H20N2O2S/c1-9(2)3-4-11(5-7-13-10)6-8-14(9)12/h3-8,10H2,1-2H3
InChIKeyODZXHPWKCCXHAP-UHFFFAOYSA-N
XLogP0.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
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 O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine?
The IUPAC name of O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine (CID 131048347) is O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine.
What is the SMILES notation for O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine?
The canonical SMILES for O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine is CC1(C)CCN(CCON)CCS1=O.
What is the InChIKey of O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine?
The InChIKey is ODZXHPWKCCXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-9(2)3-4-11(5-7-13-10)6-8-14(9)12/h3-8,10H2,1-2H3.
What are the key properties of O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine?
O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine has a molecular weight of 220.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]hydroxylamine is sourced from PubChem (CID 131048347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).