4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile

C12H18N2O2S — CID 80709671

IUPAC4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C12H18N2O2S/c13-8-11-9-14(3-4-16-11)12(15)7-10-1-5-17-6-2-10/h10-11H,1-7,9H2
InChIKeyMHUFKBUNQPOEDU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.27
Rot. Bonds2

About 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile

4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile (PubChem CID 80709671) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile
PubChem CID80709671
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C12H18N2O2S/c13-8-11-9-14(3-4-16-11)12(15)7-10-1-5-17-6-2-10/h10-11H,1-7,9H2
InChIKeyMHUFKBUNQPOEDU-UHFFFAOYSA-N
XLogP1.27
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile (CID 80709671) is 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile is N#CC1CN(C(=O)CC2CCSCC2)CCO1.
What is the InChIKey of 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile?
The InChIKey is MHUFKBUNQPOEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-8-11-9-14(3-4-16-11)12(15)7-10-1-5-17-6-2-10/h10-11H,1-7,9H2.
What are the key properties of 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile?
4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile has a molecular weight of 254.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile is sourced from PubChem (CID 80709671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).