ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate

C13H28NO2PS — CID 57247651

IUPACethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate
SMILESCCOC(=O)CNCP(=S)(CC(C)C)CC(C)C
InChIInChI=1S/C13H28NO2PS/c1-6-16-13(15)7-14-10-17(18,8-11(2)3)9-12(4)5/h11-12,14H,6-10H2,1-5H3
InChIKeyHRJUURPUJOIBBI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.89
Rot. Bonds9

About ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate

ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate (PubChem CID 57247651) has the molecular formula C13H28NO2PS and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate
PubChem CID57247651
Molecular FormulaC13H28NO2PS
Molecular Weight293.41 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate
SMILESCCOC(=O)CNCP(=S)(CC(C)C)CC(C)C
InChIInChI=1S/C13H28NO2PS/c1-6-16-13(15)7-14-10-17(18,8-11(2)3)9-12(4)5/h11-12,14H,6-10H2,1-5H3
InChIKeyHRJUURPUJOIBBI-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 172849658
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CID 82938567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate?
The IUPAC name of ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate (CID 57247651) is ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate.
What is the SMILES notation for ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate?
The canonical SMILES for ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate is CCOC(=O)CNCP(=S)(CC(C)C)CC(C)C.
What is the InChIKey of ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate?
The InChIKey is HRJUURPUJOIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO2PS/c1-6-16-13(15)7-14-10-17(18,8-11(2)3)9-12(4)5/h11-12,14H,6-10H2,1-5H3.
What are the key properties of ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate?
ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate has a molecular weight of 293.41 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(2-methylpropyl)phosphinothioylmethylamino]acetate is sourced from PubChem (CID 57247651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).