(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane

C21H23PS — CID 102357317

IUPAC(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)SC1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23PS/c1-21(2,3)23-20-16-10-15-19(20)22(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16,20H,1-3H3
InChIKeyKDWPSZNMLUWZCV-UHFFFAOYSA-N
MW338.46 g/mol
LogP5.47
Rot. Bonds4

About (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane

(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane (PubChem CID 102357317) has the molecular formula C21H23PS and a molecular weight of 338.46 g/mol. Its IUPAC name is (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane.

Molecular Properties

Compound Name(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane
PubChem CID102357317
Molecular FormulaC21H23PS
Molecular Weight338.46 g/mol
Exact Mass338.13
IUPAC Name(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)SC1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23PS/c1-21(2,3)23-20-16-10-15-19(20)22(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16,20H,1-3H3
InChIKeyKDWPSZNMLUWZCV-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane?
The IUPAC name of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane (CID 102357317) is (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane.
What is the SMILES notation for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane?
The canonical SMILES for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane is CC(C)(C)SC1C=CC=C1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane?
The InChIKey is KDWPSZNMLUWZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23PS/c1-21(2,3)23-20-16-10-15-19(20)22(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16,20H,1-3H3.
What are the key properties of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane?
(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane has a molecular weight of 338.46 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-diphenylphosphane is sourced from PubChem (CID 102357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).