benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)

C18H14BiClS2 — CID 6098031

IUPACbenzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)
SMILESClc1ccc([Bi+2])cc1.[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/C6H4Cl.2C6H6S.Bi/c3*7-6-4-2-1-3-5-6;/h2-5H;2*1-5,7H;/q;;;+2/p-2
InChIKeyKJSGEHYKDGHCOU-UHFFFAOYSA-L
MW538.88 g/mol
LogP4.32
Rot. Bonds

About benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)

benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+) (PubChem CID 6098031) has the molecular formula C18H14BiClS2 and a molecular weight of 538.88 g/mol. Its IUPAC name is benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+).

Molecular Properties

Compound Namebenzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)
PubChem CID6098031
Molecular FormulaC18H14BiClS2
Molecular Weight538.88 g/mol
Exact Mass538.00
IUPAC Namebenzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)
SMILESClc1ccc([Bi+2])cc1.[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/C6H4Cl.2C6H6S.Bi/c3*7-6-4-2-1-3-5-6;/h2-5H;2*1-5,7H;/q;;;+2/p-2
InChIKeyKJSGEHYKDGHCOU-UHFFFAOYSA-L
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

benzenethiolate;titanium(4+)
CID 162211786
benzenethiolate;tris(dichloroiron(1-))
CID 6419095
benzene;chlorobenzene
CID 159657667
CID 174373472
CID 174373472
CID 6394239
CID 6394239
chlorobenzene;chromium
CID 139244081
azane;chlorobenzene
CID 20560159
bismuthane;chlorobenzene
CID 174535973
CID 6327535
CID 6327535
benzenethiolate;carbon monoxide;iron
CID 6398989
sodium;chlorobenzene;hydride
CID 173115235
chlorobenzene;titanium(4+);tetrachloride
CID 173055118

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)?
The IUPAC name of benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+) (CID 6098031) is benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+).
What is the SMILES notation for benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)?
The canonical SMILES for benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+) is Clc1ccc([Bi+2])cc1.[S-]c1ccccc1.[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)?
The InChIKey is KJSGEHYKDGHCOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H4Cl.2C6H6S.Bi/c3*7-6-4-2-1-3-5-6;/h2-5H;2*1-5,7H;/q;;;+2/p-2.
What are the key properties of benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)?
benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+) has a molecular weight of 538.88 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+) is sourced from PubChem (CID 6098031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).