9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile

C17H13NO3S — CID 10638772

IUPAC9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile
SMILESCCCc1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O
InChIInChI=1S/C17H13NO3S/c1-2-3-11-5-7-15-14(8-11)17(19)13-6-4-12(10-18)9-16(13)22(15,20)21/h4-9H,2-3H2,1H3
InChIKeyCIYULYHZMQMGTQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.89
Rot. Bonds2

About 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile

9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile (PubChem CID 10638772) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile.

Molecular Properties

Compound Name9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile
PubChem CID10638772
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile
SMILESCCCc1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O
InChIInChI=1S/C17H13NO3S/c1-2-3-11-5-7-15-14(8-11)17(19)13-6-4-12(10-18)9-16(13)22(15,20)21/h4-9H,2-3H2,1H3
InChIKeyCIYULYHZMQMGTQ-UHFFFAOYSA-N
XLogP2.89
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile?
The IUPAC name of 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile (CID 10638772) is 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile.
What is the SMILES notation for 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile?
The canonical SMILES for 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile is CCCc1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O.
What is the InChIKey of 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile?
The InChIKey is CIYULYHZMQMGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-2-3-11-5-7-15-14(8-11)17(19)13-6-4-12(10-18)9-16(13)22(15,20)21/h4-9H,2-3H2,1H3.
What are the key properties of 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile?
9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-7-propylthioxanthene-3-carbonitrile is sourced from PubChem (CID 10638772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).