2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile

C5H10NO3PS — CID 172687630

IUPAC2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile
SMILESCC(C)C(C#N)OP(O)(O)=S
InChIInChI=1S/C5H10NO3PS/c1-4(2)5(3-6)9-10(7,8)11/h4-5H,1-2H3,(H2,7,8,11)
InChIKeyBGBROLUQSBSFAD-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.76
Rot. Bonds3

About 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile

2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile (PubChem CID 172687630) has the molecular formula C5H10NO3PS and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile
PubChem CID172687630
Molecular FormulaC5H10NO3PS
Molecular Weight195.18 g/mol
Exact Mass195.01
IUPAC Name2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile
SMILESCC(C)C(C#N)OP(O)(O)=S
InChIInChI=1S/C5H10NO3PS/c1-4(2)5(3-6)9-10(7,8)11/h4-5H,1-2H3,(H2,7,8,11)
InChIKeyBGBROLUQSBSFAD-UHFFFAOYSA-N
XLogP0.76
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile?
The IUPAC name of 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile (CID 172687630) is 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile.
What is the SMILES notation for 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile?
The canonical SMILES for 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile is CC(C)C(C#N)OP(O)(O)=S.
What is the InChIKey of 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile?
The InChIKey is BGBROLUQSBSFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO3PS/c1-4(2)5(3-6)9-10(7,8)11/h4-5H,1-2H3,(H2,7,8,11).
What are the key properties of 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile?
2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile has a molecular weight of 195.18 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dihydroxyphosphinothioyloxy-3-methylbutanenitrile is sourced from PubChem (CID 172687630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).