2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine

C13H19NS — CID 123952024

IUPAC2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine
SMILESC1=CC2CC(C3CNCCS3)CC2C=C1
InChIInChI=1S/C13H19NS/c1-2-4-11-8-12(7-10(11)3-1)13-9-14-5-6-15-13/h1-4,10-14H,5-9H2
InChIKeyKBCWOFWAWPWVOU-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.46
Rot. Bonds1

About 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine

2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine (PubChem CID 123952024) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine.

Molecular Properties

Compound Name2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine
PubChem CID123952024
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine
SMILESC1=CC2CC(C3CNCCS3)CC2C=C1
InChIInChI=1S/C13H19NS/c1-2-4-11-8-12(7-10(11)3-1)13-9-14-5-6-15-13/h1-4,10-14H,5-9H2
InChIKeyKBCWOFWAWPWVOU-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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spiro[3aH-2-benzothiophene-3,4'-piperidine]
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N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methylsulfanylpentan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine?
The IUPAC name of 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine (CID 123952024) is 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine.
What is the SMILES notation for 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine?
The canonical SMILES for 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine is C1=CC2CC(C3CNCCS3)CC2C=C1.
What is the InChIKey of 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine?
The InChIKey is KBCWOFWAWPWVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-4-11-8-12(7-10(11)3-1)13-9-14-5-6-15-13/h1-4,10-14H,5-9H2.
What are the key properties of 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine?
2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine has a molecular weight of 221.37 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)thiomorpholine is sourced from PubChem (CID 123952024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).