1-chloro-5-phenylthianthren-5-ium

C18H12ClS2+ — CID 71301099

IUPAC1-chloro-5-phenylthianthren-5-ium
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1
InChIInChI=1S/C18H12ClS2/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13/h1-12H/q+1
InChIKeyJTCXWMLYPIDUEX-UHFFFAOYSA-N
MW327.88 g/mol
LogP5.90
Rot. Bonds1

About 1-chloro-5-phenylthianthren-5-ium

1-chloro-5-phenylthianthren-5-ium (PubChem CID 71301099) has the molecular formula C18H12ClS2+ and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-chloro-5-phenylthianthren-5-ium.

Molecular Properties

Compound Name1-chloro-5-phenylthianthren-5-ium
PubChem CID71301099
Molecular FormulaC18H12ClS2+
Molecular Weight327.88 g/mol
Exact Mass327.01
IUPAC Name1-chloro-5-phenylthianthren-5-ium
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1
InChIInChI=1S/C18H12ClS2/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13/h1-12H/q+1
InChIKeyJTCXWMLYPIDUEX-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-phenylthianthren-5-ium?
The IUPAC name of 1-chloro-5-phenylthianthren-5-ium (CID 71301099) is 1-chloro-5-phenylthianthren-5-ium.
What is the SMILES notation for 1-chloro-5-phenylthianthren-5-ium?
The canonical SMILES for 1-chloro-5-phenylthianthren-5-ium is Clc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.
What is the InChIKey of 1-chloro-5-phenylthianthren-5-ium?
The InChIKey is JTCXWMLYPIDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClS2/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13/h1-12H/q+1.
What are the key properties of 1-chloro-5-phenylthianthren-5-ium?
1-chloro-5-phenylthianthren-5-ium has a molecular weight of 327.88 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-phenylthianthren-5-ium is sourced from PubChem (CID 71301099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).