5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione

C19H17ClFNS — CID 10427689

IUPAC5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESFc1cc(Cl)cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)c1
InChIInChI=1S/C19H17ClFNS/c20-14-8-13(9-15(21)11-14)12-4-5-17-16(10-12)19(18(23)22-17)6-2-1-3-7-19/h4-5,8-11H,1-3,6-7H2,(H,22,23)
InChIKeyOLMZUNXQMRIJHO-UHFFFAOYSA-N
MW345.87 g/mol
LogP6.10
Rot. Bonds1

About 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione

5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (PubChem CID 10427689) has the molecular formula C19H17ClFNS and a molecular weight of 345.87 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
PubChem CID10427689
Molecular FormulaC19H17ClFNS
Molecular Weight345.87 g/mol
Exact Mass345.08
IUPAC Name5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESFc1cc(Cl)cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)c1
InChIInChI=1S/C19H17ClFNS/c20-14-8-13(9-15(21)11-14)12-4-5-17-16(10-12)19(18(23)22-17)6-2-1-3-7-19/h4-5,8-11H,1-3,6-7H2,(H,22,23)
InChIKeyOLMZUNXQMRIJHO-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (CID 10427689) is 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is Fc1cc(Cl)cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)c1.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The InChIKey is OLMZUNXQMRIJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNS/c20-14-8-13(9-15(21)11-14)12-4-5-17-16(10-12)19(18(23)22-17)6-2-1-3-7-19/h4-5,8-11H,1-3,6-7H2,(H,22,23).
What are the key properties of 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione has a molecular weight of 345.87 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is sourced from PubChem (CID 10427689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).