2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile

C10H14N2S2 — CID 65138254

IUPAC2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)(C)SCc1nc(CC#N)cs1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-7-9-12-8(4-5-11)6-13-9/h6H,4,7H2,1-3H3
InChIKeyRHRJWURGPSJWGA-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 65138254) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID65138254
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)(C)SCc1nc(CC#N)cs1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-7-9-12-8(4-5-11)6-13-9/h6H,4,7H2,1-3H3
InChIKeyRHRJWURGPSJWGA-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile (CID 65138254) is 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile is CC(C)(C)SCc1nc(CC#N)cs1.
What is the InChIKey of 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is RHRJWURGPSJWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-10(2,3)14-7-9-12-8(4-5-11)6-13-9/h6H,4,7H2,1-3H3.
What are the key properties of 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 226.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 65138254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).