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

C17H16ClNS2 — CID 10042477

IUPAC5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESS=C1Nc2ccc(-c3ccc(Cl)s3)cc2C12CCCCC2
InChIInChI=1S/C17H16ClNS2/c18-15-7-6-14(21-15)11-4-5-13-12(10-11)17(16(20)19-13)8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,19,20)
InChIKeyLOGUDFPBAHTLDM-UHFFFAOYSA-N
MW333.91 g/mol
LogP6.02
Rot. Bonds1

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

5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (PubChem CID 10042477) has the molecular formula C17H16ClNS2 and a molecular weight of 333.91 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
PubChem CID10042477
Molecular FormulaC17H16ClNS2
Molecular Weight333.91 g/mol
Exact Mass333.04
IUPAC Name5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESS=C1Nc2ccc(-c3ccc(Cl)s3)cc2C12CCCCC2
InChIInChI=1S/C17H16ClNS2/c18-15-7-6-14(21-15)11-4-5-13-12(10-11)17(16(20)19-13)8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,19,20)
InChIKeyLOGUDFPBAHTLDM-UHFFFAOYSA-N
XLogP6.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.91
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The IUPAC name of 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (CID 10042477) is 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is S=C1Nc2ccc(-c3ccc(Cl)s3)cc2C12CCCCC2.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The InChIKey is LOGUDFPBAHTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS2/c18-15-7-6-14(21-15)11-4-5-13-12(10-11)17(16(20)19-13)8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,19,20).
What are the key properties of 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione has a molecular weight of 333.91 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is sourced from PubChem (CID 10042477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).