8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine

C12H14ClNS — CID 83912553

IUPAC8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine
SMILESClc1ccc2c(c1)SCC1CCCNC21
InChIInChI=1S/C12H14ClNS/c13-9-3-4-10-11(6-9)15-7-8-2-1-5-14-12(8)10/h3-4,6,8,12,14H,1-2,5,7H2
InChIKeyWMLQVNVYYDZYSF-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.49
Rot. Bonds

About 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine

8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine (PubChem CID 83912553) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine.

Molecular Properties

Compound Name8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine
PubChem CID83912553
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine
SMILESClc1ccc2c(c1)SCC1CCCNC21
InChIInChI=1S/C12H14ClNS/c13-9-3-4-10-11(6-9)15-7-8-2-1-5-14-12(8)10/h3-4,6,8,12,14H,1-2,5,7H2
InChIKeyWMLQVNVYYDZYSF-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine?
The IUPAC name of 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine (CID 83912553) is 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine.
What is the SMILES notation for 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine?
The canonical SMILES for 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine is Clc1ccc2c(c1)SCC1CCCNC21.
What is the InChIKey of 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine?
The InChIKey is WMLQVNVYYDZYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c13-9-3-4-10-11(6-9)15-7-8-2-1-5-14-12(8)10/h3-4,6,8,12,14H,1-2,5,7H2.
What are the key properties of 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine?
8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine has a molecular weight of 239.77 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,4a,5,10b-hexahydro-1H-thiochromeno[4,3-b]pyridine is sourced from PubChem (CID 83912553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).