[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane

C22H25PS — CID 102370895

IUPAC[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane
SMILESCCC(CC1=C(P(c2ccccc2)c2ccccc2)C=CC1)SC
InChIInChI=1S/C22H25PS/c1-3-21(24-2)17-18-11-10-16-22(18)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-10,12-16,21H,3,11,17H2,1-2H3
InChIKeyJKRHCEJNBZAXHY-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.86
Rot. Bonds7

About [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane

[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane (PubChem CID 102370895) has the molecular formula C22H25PS and a molecular weight of 352.48 g/mol. Its IUPAC name is [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane
PubChem CID102370895
Molecular FormulaC22H25PS
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane
SMILESCCC(CC1=C(P(c2ccccc2)c2ccccc2)C=CC1)SC
InChIInChI=1S/C22H25PS/c1-3-21(24-2)17-18-11-10-16-22(18)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-10,12-16,21H,3,11,17H2,1-2H3
InChIKeyJKRHCEJNBZAXHY-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylmethanamine
CID 12658202
[2-(cyclohexylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane
CID 101070964
ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane
CID 85432950
(R)-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-phenylmethanamine
CID 101255313
[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphonic acid
CID 118687805
1-(2-methylsulfanylcyclopenta-1,3-dien-1-yl)butan-2-yl-diphenylphosphanium
CID 102370882
butane;triphenylphosphane
CID 161447439
ethane;triphenylphosphane
CID 90942156
[2-[(1S)-1-methoxyethyl]cyclopenta-1,3-dien-1-yl]-diphenylphosphane
CID 70880363
triphenylphosphane
CID 139056248
[2-[(S)-(2-diphenylphosphanylphenyl)-methoxymethyl]cyclopenta-1,4-dien-1-yl]-naphthalen-1-yl-phenylphosphane
CID 101405218
tris(ethyl(triphenyl)phosphanium);phosphite
CID 157236342

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane?
The IUPAC name of [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane (CID 102370895) is [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane.
What is the SMILES notation for [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane?
The canonical SMILES for [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane is CCC(CC1=C(P(c2ccccc2)c2ccccc2)C=CC1)SC.
What is the InChIKey of [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane?
The InChIKey is JKRHCEJNBZAXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25PS/c1-3-21(24-2)17-18-11-10-16-22(18)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-10,12-16,21H,3,11,17H2,1-2H3.
What are the key properties of [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane?
[2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane has a molecular weight of 352.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylbutyl)cyclopenta-1,4-dien-1-yl]-diphenylphosphane is sourced from PubChem (CID 102370895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).