3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile

C10H21N2O3PS — CID 138606352

IUPAC3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile
SMILESCCC(C)(C)OP(=O)(OCNC)SCCC#N
InChIInChI=1S/C10H21N2O3PS/c1-5-10(2,3)15-16(13,14-9-12-4)17-8-6-7-11/h12H,5-6,8-9H2,1-4H3
InChIKeyGNOBLFLBRCMXLG-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.14
Rot. Bonds9

About 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile

3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile (PubChem CID 138606352) has the molecular formula C10H21N2O3PS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile
PubChem CID138606352
Molecular FormulaC10H21N2O3PS
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile
SMILESCCC(C)(C)OP(=O)(OCNC)SCCC#N
InChIInChI=1S/C10H21N2O3PS/c1-5-10(2,3)15-16(13,14-9-12-4)17-8-6-7-11/h12H,5-6,8-9H2,1-4H3
InChIKeyGNOBLFLBRCMXLG-UHFFFAOYSA-N
XLogP3.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile?
The IUPAC name of 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile (CID 138606352) is 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile?
The canonical SMILES for 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile is CCC(C)(C)OP(=O)(OCNC)SCCC#N.
What is the InChIKey of 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile?
The InChIKey is GNOBLFLBRCMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O3PS/c1-5-10(2,3)15-16(13,14-9-12-4)17-8-6-7-11/h12H,5-6,8-9H2,1-4H3.
What are the key properties of 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile?
3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile has a molecular weight of 280.33 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylaminomethoxy(2-methylbutan-2-yloxy)phosphoryl]sulfanylpropanenitrile is sourced from PubChem (CID 138606352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).