3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile

C10H10N2O2S3 — CID 698750

IUPAC3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(=O)CSc1nsc(SCC(C)=O)c1C#N
InChIInChI=1S/C10H10N2O2S3/c1-6(13)4-15-9-8(3-11)10(17-12-9)16-5-7(2)14/h4-5H2,1-2H3
InChIKeyWHNUYUHLQKDZGQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.38
Rot. Bonds6

About 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile

3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 698750) has the molecular formula C10H10N2O2S3 and a molecular weight of 286.40 g/mol. Its IUPAC name is 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID698750
Molecular FormulaC10H10N2O2S3
Molecular Weight286.40 g/mol
Exact Mass285.99
IUPAC Name3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(=O)CSc1nsc(SCC(C)=O)c1C#N
InChIInChI=1S/C10H10N2O2S3/c1-6(13)4-15-9-8(3-11)10(17-12-9)16-5-7(2)14/h4-5H2,1-2H3
InChIKeyWHNUYUHLQKDZGQ-UHFFFAOYSA-N
XLogP2.38
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 698750) is 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile is CC(=O)CSc1nsc(SCC(C)=O)c1C#N.
What is the InChIKey of 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is WHNUYUHLQKDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S3/c1-6(13)4-15-9-8(3-11)10(17-12-9)16-5-7(2)14/h4-5H2,1-2H3.
What are the key properties of 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile?
3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 698750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).