3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile

C14H14N2S — CID 142472389

IUPAC3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
SMILESCC/C(=C\SC)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2S/c1-3-11(9-17-2)13-8-16-14-5-4-10(7-15)6-12(13)14/h4-6,8-9,16H,3H2,1-2H3/b11-9+
InChIKeyUXGBZFYYMNZOBP-PKNBQFBNSA-N
MW242.35 g/mol
LogP4.15
Rot. Bonds3

About 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile

3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile (PubChem CID 142472389) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
PubChem CID142472389
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
SMILESCC/C(=C\SC)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2S/c1-3-11(9-17-2)13-8-16-14-5-4-10(7-15)6-12(13)14/h4-6,8-9,16H,3H2,1-2H3/b11-9+
InChIKeyUXGBZFYYMNZOBP-PKNBQFBNSA-N
XLogP4.15
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile (CID 142472389) is 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile is CC/C(=C\SC)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is UXGBZFYYMNZOBP-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H14N2S/c1-3-11(9-17-2)13-8-16-14-5-4-10(7-15)6-12(13)14/h4-6,8-9,16H,3H2,1-2H3/b11-9+.
What are the key properties of 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile?
3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 142472389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).