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

C10H10N2S3 — CID 43831509

IUPAC3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESC=CCSc1nsc(SCC=C)c1C#N
InChIInChI=1S/C10H10N2S3/c1-3-5-13-9-8(7-11)10(15-12-9)14-6-4-2/h3-4H,1-2,5-6H2
InChIKeyRCYSATXCJWKFNH-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.57
Rot. Bonds6

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

3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 43831509) has the molecular formula C10H10N2S3 and a molecular weight of 254.40 g/mol. Its IUPAC name is 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID43831509
Molecular FormulaC10H10N2S3
Molecular Weight254.40 g/mol
Exact Mass254.00
IUPAC Name3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESC=CCSc1nsc(SCC=C)c1C#N
InChIInChI=1S/C10H10N2S3/c1-3-5-13-9-8(7-11)10(15-12-9)14-6-4-2/h3-4H,1-2,5-6H2
InChIKeyRCYSATXCJWKFNH-UHFFFAOYSA-N
XLogP3.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 43831509) is 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile is C=CCSc1nsc(SCC=C)c1C#N.
What is the InChIKey of 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is RCYSATXCJWKFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S3/c1-3-5-13-9-8(7-11)10(15-12-9)14-6-4-2/h3-4H,1-2,5-6H2.
What are the key properties of 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile?
3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 254.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 43831509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).