2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium

C6H11NOPS+ — CID 91391663

IUPAC2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium
SMILESN#CCC[P+](=S)CCCO
InChIInChI=1S/C6H11NOPS/c7-3-1-5-9(10)6-2-4-8/h8H,1-2,4-6H2/q+1
InChIKeyREEXULVMYSGHHH-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.23
Rot. Bonds5

About 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium

2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium (PubChem CID 91391663) has the molecular formula C6H11NOPS+ and a molecular weight of 176.20 g/mol. Its IUPAC name is 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium
PubChem CID91391663
Molecular FormulaC6H11NOPS+
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Name2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium
SMILESN#CCC[P+](=S)CCCO
InChIInChI=1S/C6H11NOPS/c7-3-1-5-9(10)6-2-4-8/h8H,1-2,4-6H2/q+1
InChIKeyREEXULVMYSGHHH-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-hydroxypentanenitrile
CID 144859936
5-[ethyl(3-hydroxypropyl)amino]pentanenitrile
CID 115666448
4-bromo-7-hydroxyheptanenitrile
CID 138980150
henicosanedinitrile
CID 87345062
(3R)-3-amino-4-hydroxybutanenitrile;hydrochloride
CID 140879376
2-hydroxyacetonitrile
CID 169441671
3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
CID 88674776
3-[cyclopropyl(5-hydroxypentyl)amino]propanenitrile
CID 62229709
5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile
CID 88853553
3-[cyclopropyl(6-hydroxyhexyl)amino]propanenitrile
CID 103738654
propane-1,3-diol;prop-2-enenitrile
CID 174190205
4-bromobutanenitrile;5-bromopentanenitrile
CID 88806001

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium?
The IUPAC name of 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium (CID 91391663) is 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium.
What is the SMILES notation for 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium?
The canonical SMILES for 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium is N#CCC[P+](=S)CCCO.
What is the InChIKey of 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium?
The InChIKey is REEXULVMYSGHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOPS/c7-3-1-5-9(10)6-2-4-8/h8H,1-2,4-6H2/q+1.
What are the key properties of 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium?
2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium has a molecular weight of 176.20 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-(3-hydroxypropyl)-sulfanylidenephosphanium is sourced from PubChem (CID 91391663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).