2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one

C18H15ClOS — CID 12897976

IUPAC2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one
SMILESO=C1CCC2(CC1)c1ccccc1Sc1ccc(Cl)cc12
InChIInChI=1S/C18H15ClOS/c19-12-5-6-17-15(11-12)18(9-7-13(20)8-10-18)14-3-1-2-4-16(14)21-17/h1-6,11H,7-10H2
InChIKeyZXVCNNQZQJREPL-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.23
Rot. Bonds

About 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one

2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one (PubChem CID 12897976) has the molecular formula C18H15ClOS and a molecular weight of 314.84 g/mol. Its IUPAC name is 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one.

Molecular Properties

Compound Name2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one
PubChem CID12897976
Molecular FormulaC18H15ClOS
Molecular Weight314.84 g/mol
Exact Mass314.05
IUPAC Name2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one
SMILESO=C1CCC2(CC1)c1ccccc1Sc1ccc(Cl)cc12
InChIInChI=1S/C18H15ClOS/c19-12-5-6-17-15(11-12)18(9-7-13(20)8-10-18)14-3-1-2-4-16(14)21-17/h1-6,11H,7-10H2
InChIKeyZXVCNNQZQJREPL-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-9,9-dimethylthioxanthene
CID 172804751
2'-methylspiro[cyclohexane-1,9'-thioxanthene]
CID 69166832
spiro[piperidine-4,9'-thioxanthene]
CID 22464014
3,3-bis(2-chlorophenyl)cyclopentan-1-one
CID 142095772
5-chloro-3-hydroxy-3-methylspiro[1H-indene-2,4'-cyclohexane]-1'-one
CID 159045261
2-chloro-10,11-dihydrobenzo[b][1]benzothiocin-12-one
CID 12594399
4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one
CID 118904905
(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 167364646
4-amino-4-(3-chlorophenyl)cyclohexan-1-one
CID 115034262
spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one
CID 22357444
9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
CID 164794317
CID 101264083
CID 101264083

Frequently Asked Questions

What is the IUPAC name of 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one?
The IUPAC name of 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one (CID 12897976) is 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one.
What is the SMILES notation for 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one?
The canonical SMILES for 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one is O=C1CCC2(CC1)c1ccccc1Sc1ccc(Cl)cc12.
What is the InChIKey of 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one?
The InChIKey is ZXVCNNQZQJREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClOS/c19-12-5-6-17-15(11-12)18(9-7-13(20)8-10-18)14-3-1-2-4-16(14)21-17/h1-6,11H,7-10H2.
What are the key properties of 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one?
2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one has a molecular weight of 314.84 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chlorospiro[cyclohexane-4,9'-thioxanthene]-1-one is sourced from PubChem (CID 12897976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).