2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane

C9H17NS — CID 144913842

IUPAC2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane
SMILESC1=C2CNCCC2SC1.CC
InChIInChI=1S/C7H11NS.C2H6/c1-3-8-5-6-2-4-9-7(1)6;1-2/h2,7-8H,1,3-5H2;1-2H3
InChIKeyUPLNAVNYHUUALY-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds

About 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane

2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane (PubChem CID 144913842) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane.

Molecular Properties

Compound Name2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane
PubChem CID144913842
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane
SMILESC1=C2CNCCC2SC1.CC
InChIInChI=1S/C7H11NS.C2H6/c1-3-8-5-6-2-4-9-7(1)6;1-2/h2,7-8H,1,3-5H2;1-2H3
InChIKeyUPLNAVNYHUUALY-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2-pyridyl)ethenyl]thiophene
CID 175646577
2,4,5,6,7,7a-Hexahydrothieno[3,2-c]pyridine
CID 56638485
2,4,5,6,7,7a-Hexahydrothieno[3,2-c]pyridine 1-oxide
CID 68497047
2-Methyl-2,3,4,5,6,7-hexahydrothieno[3,2-c]pyridine
CID 89140123
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
4-[(5-methyl-4H-thiopyran-2-yl)methylidene]piperidine
CID 123443076
2-methylidene-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridine
CID 129089016
2,4,5,6,7,7a-Hexahydrothieno[3,2-c]pyridine;hydrochloride
CID 141264950
3-(3,4-dihydro-2H-thiopyran-6-yl)piperidine
CID 141821076
3,4-Bis(ethenyl)-1-thia-8-azaspiro[4.5]dec-3-ene
CID 141834193
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 141908667

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane?
The IUPAC name of 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane (CID 144913842) is 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane.
What is the SMILES notation for 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane?
The canonical SMILES for 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane is C1=C2CNCCC2SC1.CC.
What is the InChIKey of 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane?
The InChIKey is UPLNAVNYHUUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS.C2H6/c1-3-8-5-6-2-4-9-7(1)6;1-2/h2,7-8H,1,3-5H2;1-2H3.
What are the key properties of 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane?
2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane has a molecular weight of 171.31 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine;ethane is sourced from PubChem (CID 144913842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).