1-diphenylphosphinothioylcyclopentane-1-carbonitrile

C18H18NPS — CID 674363

IUPAC1-diphenylphosphinothioylcyclopentane-1-carbonitrile
SMILESN#CC1(P(=S)(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C18H18NPS/c19-15-18(13-7-8-14-18)20(21,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-14H2
InChIKeyPCFRKLBYURNIDU-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.95
Rot. Bonds3

About 1-diphenylphosphinothioylcyclopentane-1-carbonitrile

1-diphenylphosphinothioylcyclopentane-1-carbonitrile (PubChem CID 674363) has the molecular formula C18H18NPS and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-diphenylphosphinothioylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-diphenylphosphinothioylcyclopentane-1-carbonitrile
PubChem CID674363
Molecular FormulaC18H18NPS
Molecular Weight311.39 g/mol
Exact Mass311.09
IUPAC Name1-diphenylphosphinothioylcyclopentane-1-carbonitrile
SMILESN#CC1(P(=S)(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C18H18NPS/c19-15-18(13-7-8-14-18)20(21,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-14H2
InChIKeyPCFRKLBYURNIDU-UHFFFAOYSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphinothioylcyclopentane-1-carbonitrile?
The IUPAC name of 1-diphenylphosphinothioylcyclopentane-1-carbonitrile (CID 674363) is 1-diphenylphosphinothioylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-diphenylphosphinothioylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-diphenylphosphinothioylcyclopentane-1-carbonitrile is N#CC1(P(=S)(c2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of 1-diphenylphosphinothioylcyclopentane-1-carbonitrile?
The InChIKey is PCFRKLBYURNIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NPS/c19-15-18(13-7-8-14-18)20(21,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-14H2.
What are the key properties of 1-diphenylphosphinothioylcyclopentane-1-carbonitrile?
1-diphenylphosphinothioylcyclopentane-1-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphinothioylcyclopentane-1-carbonitrile is sourced from PubChem (CID 674363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).