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

C7H10ClNS — CID 142749571

IUPAC2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine
SMILESClC1C=C2CNCCC2S1
InChIInChI=1S/C7H10ClNS/c8-7-3-5-4-9-2-1-6(5)10-7/h3,6-7,9H,1-2,4H2
InChIKeyNSRVJRAAEJAPPN-UHFFFAOYSA-N
MW175.68 g/mol
LogP1.59
Rot. Bonds

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

2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine (PubChem CID 142749571) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine
PubChem CID142749571
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Name2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine
SMILESClC1C=C2CNCCC2S1
InChIInChI=1S/C7H10ClNS/c8-7-3-5-4-9-2-1-6(5)10-7/h3,6-7,9H,1-2,4H2
InChIKeyNSRVJRAAEJAPPN-UHFFFAOYSA-N
XLogP1.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-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
2,4,5,6,7,7a-Hexahydrothieno[3,2-c]pyridine;ethane
CID 144913842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine?
The IUPAC name of 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine (CID 142749571) is 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine.
What is the SMILES notation for 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine?
The canonical SMILES for 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine is ClC1C=C2CNCCC2S1.
What is the InChIKey of 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine?
The InChIKey is NSRVJRAAEJAPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNS/c8-7-3-5-4-9-2-1-6(5)10-7/h3,6-7,9H,1-2,4H2.
What are the key properties of 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine?
2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine has a molecular weight of 175.68 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 142749571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).