4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile

C8H12N2S2 — CID 75392179

IUPAC4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile
SMILESCC1CSC(SCCCC#N)=N1
InChIInChI=1S/C8H12N2S2/c1-7-6-12-8(10-7)11-5-3-2-4-9/h7H,2-3,5-6H2,1H3
InChIKeyNZRCOHNZTASDEN-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.51
Rot. Bonds3

About 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile

4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile (PubChem CID 75392179) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile
PubChem CID75392179
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile
SMILESCC1CSC(SCCCC#N)=N1
InChIInChI=1S/C8H12N2S2/c1-7-6-12-8(10-7)11-5-3-2-4-9/h7H,2-3,5-6H2,1H3
InChIKeyNZRCOHNZTASDEN-UHFFFAOYSA-N
XLogP2.51
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile (CID 75392179) is 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile is CC1CSC(SCCCC#N)=N1.
What is the InChIKey of 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is NZRCOHNZTASDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-7-6-12-8(10-7)11-5-3-2-4-9/h7H,2-3,5-6H2,1H3.
What are the key properties of 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile?
4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 200.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 75392179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).