1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium

C22H26PS+ — CID 102370882

IUPAC1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium
SMILESCCC(CC1=C(SC)C=CC1)[PH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25PS/c1-3-19(17-18-11-10-16-22(18)24-2)23(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-10,12-16,19H,3,11,17H2,1-2H3/p+1
InChIKeyFUUWSUBTAKFSSH-UHFFFAOYSA-O
MW353.49 g/mol
LogP5.60
Rot. Bonds7

About 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium

1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium (PubChem CID 102370882) has the molecular formula C22H26PS+ and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium.

Molecular Properties

Compound Name1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium
PubChem CID102370882
Molecular FormulaC22H26PS+
Molecular Weight353.49 g/mol
Exact Mass353.15
IUPAC Name1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium
SMILESCCC(CC1=C(SC)C=CC1)[PH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25PS/c1-3-19(17-18-11-10-16-22(18)24-2)23(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-10,12-16,19H,3,11,17H2,1-2H3/p+1
InChIKeyFUUWSUBTAKFSSH-UHFFFAOYSA-O
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium?
The IUPAC name of 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium (CID 102370882) is 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium.
What is the SMILES notation for 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium?
The canonical SMILES for 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium is CCC(CC1=C(SC)C=CC1)[PH+](c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium?
The InChIKey is FUUWSUBTAKFSSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25PS/c1-3-19(17-18-11-10-16-22(18)24-2)23(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-10,12-16,19H,3,11,17H2,1-2H3/p+1.
What are the key properties of 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium?
1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium has a molecular weight of 353.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium is sourced from PubChem (CID 102370882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).