tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane

C14H18NPS — CID 102242875

IUPACtert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)P(=S)(c1ccccc1)n1cccc1
InChIInChI=1S/C14H18NPS/c1-14(2,3)16(17,15-11-7-8-12-15)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyZQTBAXHBWOFOJV-UHFFFAOYSA-N
MW263.35 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane

tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane (PubChem CID 102242875) has the molecular formula C14H18NPS and a molecular weight of 263.35 g/mol. Its IUPAC name is tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane
PubChem CID102242875
Molecular FormulaC14H18NPS
Molecular Weight263.35 g/mol
Exact Mass263.09
IUPAC Nametert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)P(=S)(c1ccccc1)n1cccc1
InChIInChI=1S/C14H18NPS/c1-14(2,3)16(17,15-11-7-8-12-15)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyZQTBAXHBWOFOJV-UHFFFAOYSA-N
XLogP3.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(methyl)phosphoryl]benzene
CID 12568654
[tert-butyl(methyl)phosphoryl]benzene
CID 12568653
dimethyl-phenyl-sulfanylidene-λ5-phosphane;ethane
CID 91466135
[[diphenylphosphoryl(iodo)amino]-phenylphosphoryl]benzene
CID 149077573
methyl-phenyl-sulfanyl-sulfanylidene-lambda5-phosphane
CID 586594
benzyl-ditert-butyl-sulfanylidene-λ5-phosphane
CID 175377424
chloromethyl-diphenyl-sulfanylidene-λ5-phosphane
CID 161049975
bromo-diphenyl-sulfanylidene-λ5-phosphane
CID 23415811
Diphenylselenothiophosphinic acid
CID 11243432
oxido-diphenyl-sulfanylidene-λ5-phosphane
CID 3382215
tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium
CID 135081796
carbazol-9-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 139124774

Frequently Asked Questions

What is the IUPAC name of tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane (CID 102242875) is tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane is CC(C)(C)P(=S)(c1ccccc1)n1cccc1.
What is the InChIKey of tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane?
The InChIKey is ZQTBAXHBWOFOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NPS/c1-14(2,3)16(17,15-11-7-8-12-15)13-9-5-4-6-10-13/h4-12H,1-3H3.
What are the key properties of tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane?
tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane has a molecular weight of 263.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 102242875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).