9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile

C17H13NO3S — CID 10495235

IUPAC9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O
InChIInChI=1S/C17H13NO3S/c1-10(2)12-4-6-15-14(8-12)17(19)13-5-3-11(9-18)7-16(13)22(15,20)21/h3-8,10H,1-2H3
InChIKeySNAIBNSLTGIWJW-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.06
Rot. Bonds1

About 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile

9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile (PubChem CID 10495235) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile.

Molecular Properties

Compound Name9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile
PubChem CID10495235
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O
InChIInChI=1S/C17H13NO3S/c1-10(2)12-4-6-15-14(8-12)17(19)13-5-3-11(9-18)7-16(13)22(15,20)21/h3-8,10H,1-2H3
InChIKeySNAIBNSLTGIWJW-UHFFFAOYSA-N
XLogP3.06
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.06
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-propan-2-ylthioxanthene-3-carbonitrile?
The IUPAC name of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile (CID 10495235) is 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile.
What is the SMILES notation for 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile?
The canonical SMILES for 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile is CC(C)c1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O.
What is the InChIKey of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile?
The InChIKey is SNAIBNSLTGIWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10(2)12-4-6-15-14(8-12)17(19)13-5-3-11(9-18)7-16(13)22(15,20)21/h3-8,10H,1-2H3.
What are the key properties of 9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile?
9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carbonitrile has a molecular weight of 311.36 g/mol, XLogP of 3.06, 1 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-propan-2-ylthioxanthene-3-carbonitrile is sourced from PubChem (CID 10495235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).