2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine

C16H19NOS — CID 101158275

IUPAC2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine
SMILESCCOC1=CC(Sc2ccccn2)=C2CCCC[C@@H]12
InChIInChI=1S/C16H19NOS/c1-2-18-14-11-15(13-8-4-3-7-12(13)14)19-16-9-5-6-10-17-16/h5-6,9-12H,2-4,7-8H2,1H3/t12-/m1/s1
InChIKeyAJLWHMXIRZVTPD-GFCCVEGCSA-N
MW273.40 g/mol
LogP4.55
Rot. Bonds4

About 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine

2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine (PubChem CID 101158275) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine
PubChem CID101158275
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine
SMILESCCOC1=CC(Sc2ccccn2)=C2CCCC[C@@H]12
InChIInChI=1S/C16H19NOS/c1-2-18-14-11-15(13-8-4-3-7-12(13)14)19-16-9-5-6-10-17-16/h5-6,9-12H,2-4,7-8H2,1H3/t12-/m1/s1
InChIKeyAJLWHMXIRZVTPD-GFCCVEGCSA-N
XLogP4.55
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-hydroxysulfanylpyridine
CID 12046445
N-(cyclopropylmethyl)-4,6-bis(pyridin-2-ylsulfanyl)-1,3,5-triazin-2-amine
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2-(2-methyl-5-methylidenecyclopenten-1-yl)sulfanylpyridine
CID 58174524
3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10966784
N-(3-ethoxypropyl)-4,6-bis(pyridin-2-ylsulfanyl)-1,3,5-triazin-2-amine
CID 146082601
2-[(2-methylcyclohexyl)disulfanyl]pyridine
CID 155476291
2-pyridin-2-ylsulfanylcyclohexan-1-ol
CID 13434052
N-ethyl-4-methyl-2-pyridin-2-ylsulfanylcyclohexan-1-amine
CID 64650286
2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine
CID 90145682
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine?
The IUPAC name of 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine (CID 101158275) is 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine.
What is the SMILES notation for 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine?
The canonical SMILES for 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine is CCOC1=CC(Sc2ccccn2)=C2CCCC[C@@H]12.
What is the InChIKey of 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine?
The InChIKey is AJLWHMXIRZVTPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NOS/c1-2-18-14-11-15(13-8-4-3-7-12(13)14)19-16-9-5-6-10-17-16/h5-6,9-12H,2-4,7-8H2,1H3/t12-/m1/s1.
What are the key properties of 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine?
2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine has a molecular weight of 273.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR)-3-ethoxy-4,5,6,7-tetrahydro-3aH-inden-1-yl]sulfanyl]pyridine is sourced from PubChem (CID 101158275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).