9-oxothioxanthene-4-carbonitrile

C14H7NOS — CID 10657513

IUPAC9-oxothioxanthene-4-carbonitrile
SMILESN#Cc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H7NOS/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)17-14(9)11/h1-7H
InChIKeyRCIBZULWCFTTJK-UHFFFAOYSA-N
MW237.28 g/mol
LogP3.29
Rot. Bonds

About 9-oxothioxanthene-4-carbonitrile

9-oxothioxanthene-4-carbonitrile (PubChem CID 10657513) has the molecular formula C14H7NOS and a molecular weight of 237.28 g/mol. Its IUPAC name is 9-oxothioxanthene-4-carbonitrile.

Molecular Properties

Compound Name9-oxothioxanthene-4-carbonitrile
PubChem CID10657513
Molecular FormulaC14H7NOS
Molecular Weight237.28 g/mol
Exact Mass237.02
IUPAC Name9-oxothioxanthene-4-carbonitrile
SMILESN#Cc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H7NOS/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)17-14(9)11/h1-7H
InChIKeyRCIBZULWCFTTJK-UHFFFAOYSA-N
XLogP3.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
9-oxothioxanthene-4-sulfinic acid
CID 66606857
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile
CID 102525436
3,4-dihydroxythioxanthen-9-one
CID 146302213
3,4-dimethylthioxanthen-9-one
CID 13113961
2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile
CID 145009901
1-ethynylthioxanthen-9-one
CID 172777297
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
CID 146355019

Frequently Asked Questions

What is the IUPAC name of 9-oxothioxanthene-4-carbonitrile?
The IUPAC name of 9-oxothioxanthene-4-carbonitrile (CID 10657513) is 9-oxothioxanthene-4-carbonitrile.
What is the SMILES notation for 9-oxothioxanthene-4-carbonitrile?
The canonical SMILES for 9-oxothioxanthene-4-carbonitrile is N#Cc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 9-oxothioxanthene-4-carbonitrile?
The InChIKey is RCIBZULWCFTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NOS/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)17-14(9)11/h1-7H.
What are the key properties of 9-oxothioxanthene-4-carbonitrile?
9-oxothioxanthene-4-carbonitrile has a molecular weight of 237.28 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxothioxanthene-4-carbonitrile is sourced from PubChem (CID 10657513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).