2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole

C15H19NS — CID 101052267

IUPAC2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1ccc(SCC2CC3CCCCC3=N2)cc1
InChIInChI=1S/C15H19NS/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13H,4-6,9-11H2
InChIKeyATJSQQVULGGPFE-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.18
Rot. Bonds3

About 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole

2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole (PubChem CID 101052267) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
PubChem CID101052267
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1ccc(SCC2CC3CCCCC3=N2)cc1
InChIInChI=1S/C15H19NS/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13H,4-6,9-11H2
InChIKeyATJSQQVULGGPFE-UHFFFAOYSA-N
XLogP4.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Methyl-4-phenylsulfanyl-2,3,4,5-tetrahydropyridine
CID 12791711
(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 15359818
(s)-4-Benzyl-2-isopropyl-2-thiazoline
CID 129709749
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809
1-Cyclohexyl-2-phenylsulfanylethanamine
CID 22730721
5-(cyclopentylmethyl)-3-[2-(2-ethenylphenyl)sulfanylethyl]-2H-pyrrole
CID 134390255
4-Methyl-6-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyridine
CID 138627783
9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine
CID 142160712
(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-amine
CID 10800635
2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 10967693
3-phenyl-2-phenylsulfanyl-2H-azirine
CID 11436061
N-(2-benzylsulfanylethyl)cyclohexanimine
CID 21816715

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The IUPAC name of 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole (CID 101052267) is 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The canonical SMILES for 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole is c1ccc(SCC2CC3CCCCC3=N2)cc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The InChIKey is ATJSQQVULGGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13H,4-6,9-11H2.
What are the key properties of 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole has a molecular weight of 245.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole is sourced from PubChem (CID 101052267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).