2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione

C14H14ClNS — CID 3032685

IUPAC2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione
SMILESS=c1c2c([nH]c3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C14H14ClNS/c15-9-6-7-13-11(8-9)14(17)10-4-2-1-3-5-12(10)16-13/h6-8H,1-5H2,(H,16,17)
InChIKeyURSHSEXDRVGWQT-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.82
Rot. Bonds

About 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione

2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione (PubChem CID 3032685) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione.

Molecular Properties

Compound Name2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione
PubChem CID3032685
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione
SMILESS=c1c2c([nH]c3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C14H14ClNS/c15-9-6-7-13-11(8-9)14(17)10-4-2-1-3-5-12(10)16-13/h6-8H,1-5H2,(H,16,17)
InChIKeyURSHSEXDRVGWQT-UHFFFAOYSA-N
XLogP4.82
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.82
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 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione?
The IUPAC name of 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione (CID 3032685) is 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione.
What is the SMILES notation for 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione?
The canonical SMILES for 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione is S=c1c2c([nH]c3ccc(Cl)cc13)CCCCC2.
What is the InChIKey of 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione?
The InChIKey is URSHSEXDRVGWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c15-9-6-7-13-11(8-9)14(17)10-4-2-1-3-5-12(10)16-13/h6-8H,1-5H2,(H,16,17).
What are the key properties of 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione?
2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione has a molecular weight of 263.79 g/mol, XLogP of 4.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinoline-11-thione is sourced from PubChem (CID 3032685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).