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

C17H23NS — CID 10967693

IUPAC2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESCC(C)(Sc1ccccc1)C1CC2CCCCC2=N1
InChIInChI=1S/C17H23NS/c1-17(2,19-14-9-4-3-5-10-14)16-12-13-8-6-7-11-15(13)18-16/h3-5,9-10,13,16H,6-8,11-12H2,1-2H3
InChIKeyQWBASNINEVHNAH-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.96
Rot. Bonds3

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

2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole (PubChem CID 10967693) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole.

Molecular Properties

Compound Name2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
PubChem CID10967693
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESCC(C)(Sc1ccccc1)C1CC2CCCCC2=N1
InChIInChI=1S/C17H23NS/c1-17(2,19-14-9-4-3-5-10-14)16-12-13-8-6-7-11-15(13)18-16/h3-5,9-10,13,16H,6-8,11-12H2,1-2H3
InChIKeyQWBASNINEVHNAH-UHFFFAOYSA-N
XLogP4.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole with MolForge

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Related Compounds

(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 15359818
2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 101052267
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809
5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole
CID 22335642
6-(4,9-dihydro-3H-thioxanthen-4-yl)-2,3,4,5-tetrahydropyridine
CID 53983077
3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole
CID 118281783
N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine
CID 123375176
N-ethyl-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
CID 131989294
N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
CID 131989296
2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine
CID 135162473
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The IUPAC name of 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole (CID 10967693) is 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole.
What is the SMILES notation for 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The canonical SMILES for 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole is CC(C)(Sc1ccccc1)C1CC2CCCCC2=N1.
What is the InChIKey of 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The InChIKey is QWBASNINEVHNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-17(2,19-14-9-4-3-5-10-14)16-12-13-8-6-7-11-15(13)18-16/h3-5,9-10,13,16H,6-8,11-12H2,1-2H3.
What are the key properties of 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole has a molecular weight of 273.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-indole is sourced from PubChem (CID 10967693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).