1,4-dithian-2-yl(triphenyl)phosphanium

C22H22PS2+ — CID 87547943

IUPAC1,4-dithian-2-yl(triphenyl)phosphanium
SMILESc1ccc([P+](c2ccccc2)(c2ccccc2)C2CSCCS2)cc1
InChIInChI=1S/C22H22PS2/c1-4-10-19(11-5-1)23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22-18-24-16-17-25-22/h1-15,22H,16-18H2/q+1
InChIKeySHNWCXVDCUXXDP-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.79
Rot. Bonds4

About 1,4-dithian-2-yl(triphenyl)phosphanium

1,4-dithian-2-yl(triphenyl)phosphanium (PubChem CID 87547943) has the molecular formula C22H22PS2+ and a molecular weight of 381.53 g/mol. Its IUPAC name is 1,4-dithian-2-yl(triphenyl)phosphanium.

Molecular Properties

Compound Name1,4-dithian-2-yl(triphenyl)phosphanium
PubChem CID87547943
Molecular FormulaC22H22PS2+
Molecular Weight381.53 g/mol
Exact Mass381.09
IUPAC Name1,4-dithian-2-yl(triphenyl)phosphanium
SMILESc1ccc([P+](c2ccccc2)(c2ccccc2)C2CSCCS2)cc1
InChIInChI=1S/C22H22PS2/c1-4-10-19(11-5-1)23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22-18-24-16-17-25-22/h1-15,22H,16-18H2/q+1
InChIKeySHNWCXVDCUXXDP-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.79
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 1,4-dithian-2-yl(triphenyl)phosphanium?
The IUPAC name of 1,4-dithian-2-yl(triphenyl)phosphanium (CID 87547943) is 1,4-dithian-2-yl(triphenyl)phosphanium.
What is the SMILES notation for 1,4-dithian-2-yl(triphenyl)phosphanium?
The canonical SMILES for 1,4-dithian-2-yl(triphenyl)phosphanium is c1ccc([P+](c2ccccc2)(c2ccccc2)C2CSCCS2)cc1.
What is the InChIKey of 1,4-dithian-2-yl(triphenyl)phosphanium?
The InChIKey is SHNWCXVDCUXXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22PS2/c1-4-10-19(11-5-1)23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22-18-24-16-17-25-22/h1-15,22H,16-18H2/q+1.
What are the key properties of 1,4-dithian-2-yl(triphenyl)phosphanium?
1,4-dithian-2-yl(triphenyl)phosphanium has a molecular weight of 381.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl(triphenyl)phosphanium is sourced from PubChem (CID 87547943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).