3-thiomorpholin-4-ylbutanenitrile

C8H14N2S — CID 60912964

IUPAC3-thiomorpholin-4-ylbutanenitrile
SMILESCC(CC#N)N1CCSCC1
InChIInChI=1S/C8H14N2S/c1-8(2-3-9)10-4-6-11-7-5-10/h8H,2,4-7H2,1H3
InChIKeyXHZGBNXQWFGGFN-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.34
Rot. Bonds2

About 3-thiomorpholin-4-ylbutanenitrile

3-thiomorpholin-4-ylbutanenitrile (PubChem CID 60912964) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-thiomorpholin-4-ylbutanenitrile.

Molecular Properties

Compound Name3-thiomorpholin-4-ylbutanenitrile
PubChem CID60912964
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-thiomorpholin-4-ylbutanenitrile
SMILESCC(CC#N)N1CCSCC1
InChIInChI=1S/C8H14N2S/c1-8(2-3-9)10-4-6-11-7-5-10/h8H,2,4-7H2,1H3
InChIKeyXHZGBNXQWFGGFN-UHFFFAOYSA-N
XLogP1.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiomorpholin-4-ylbutanenitrile?
The IUPAC name of 3-thiomorpholin-4-ylbutanenitrile (CID 60912964) is 3-thiomorpholin-4-ylbutanenitrile.
What is the SMILES notation for 3-thiomorpholin-4-ylbutanenitrile?
The canonical SMILES for 3-thiomorpholin-4-ylbutanenitrile is CC(CC#N)N1CCSCC1.
What is the InChIKey of 3-thiomorpholin-4-ylbutanenitrile?
The InChIKey is XHZGBNXQWFGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-8(2-3-9)10-4-6-11-7-5-10/h8H,2,4-7H2,1H3.
What are the key properties of 3-thiomorpholin-4-ylbutanenitrile?
3-thiomorpholin-4-ylbutanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiomorpholin-4-ylbutanenitrile is sourced from PubChem (CID 60912964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).