3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile

C8H10N2S3 — CID 121316630

IUPAC3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
SMILESCSc1nc(CSCCC#N)cs1
InChIInChI=1S/C8H10N2S3/c1-11-8-10-7(6-13-8)5-12-4-2-3-9/h6H,2,4-5H2,1H3
InChIKeyFNMFFGQWRRTMDA-UHFFFAOYSA-N
MW230.38 g/mol
LogP3.01
Rot. Bonds5

About 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile

3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile (PubChem CID 121316630) has the molecular formula C8H10N2S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
PubChem CID121316630
Molecular FormulaC8H10N2S3
Molecular Weight230.38 g/mol
Exact Mass230.00
IUPAC Name3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
SMILESCSc1nc(CSCCC#N)cs1
InChIInChI=1S/C8H10N2S3/c1-11-8-10-7(6-13-8)5-12-4-2-3-9/h6H,2,4-5H2,1H3
InChIKeyFNMFFGQWRRTMDA-UHFFFAOYSA-N
XLogP3.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The IUPAC name of 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile (CID 121316630) is 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile.
What is the SMILES notation for 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The canonical SMILES for 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile is CSc1nc(CSCCC#N)cs1.
What is the InChIKey of 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The InChIKey is FNMFFGQWRRTMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S3/c1-11-8-10-7(6-13-8)5-12-4-2-3-9/h6H,2,4-5H2,1H3.
What are the key properties of 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile has a molecular weight of 230.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanyl-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile is sourced from PubChem (CID 121316630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).