acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine

C9H12N2S — CID 67100340

IUPACacetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine
SMILESC1=CNC2CCSC2=C1.CC#N
InChIInChI=1S/C7H9NS.C2H3N/c1-2-7-6(8-4-1)3-5-9-7;1-2-3/h1-2,4,6,8H,3,5H2;1H3
InChIKeySWPVEPWYQPCSSQ-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.02
Rot. Bonds

About acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine

acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine (PubChem CID 67100340) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine.

Molecular Properties

Compound Nameacetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine
PubChem CID67100340
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Nameacetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine
SMILESC1=CNC2CCSC2=C1.CC#N
InChIInChI=1S/C7H9NS.C2H3N/c1-2-7-6(8-4-1)3-5-9-7;1-2-3/h1-2,4,6,8H,3,5H2;1H3
InChIKeySWPVEPWYQPCSSQ-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine?
The IUPAC name of acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine (CID 67100340) is acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine.
What is the SMILES notation for acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine?
The canonical SMILES for acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine is C1=CNC2CCSC2=C1.CC#N.
What is the InChIKey of acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine?
The InChIKey is SWPVEPWYQPCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS.C2H3N/c1-2-7-6(8-4-1)3-5-9-7;1-2-3/h1-2,4,6,8H,3,5H2;1H3.
What are the key properties of acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine?
acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine has a molecular weight of 180.28 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,3,3a,4-tetrahydrothieno[3,2-b]pyridine is sourced from PubChem (CID 67100340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).