3-[(4-methylphenyl)methylsulfanyl]-1H-indole

C16H15NS — CID 43949394

IUPAC3-[(4-methylphenyl)methylsulfanyl]-1H-indole
SMILESCc1ccc(CSc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H15NS/c1-12-6-8-13(9-7-12)11-18-16-10-17-15-5-3-2-4-14(15)16/h2-10,17H,11H2,1H3
InChIKeyUMDQTWCOQIXEDD-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.77
Rot. Bonds3

About 3-[(4-methylphenyl)methylsulfanyl]-1H-indole

3-[(4-methylphenyl)methylsulfanyl]-1H-indole (PubChem CID 43949394) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-1H-indole
PubChem CID43949394
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-1H-indole
SMILESCc1ccc(CSc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H15NS/c1-12-6-8-13(9-7-12)11-18-16-10-17-15-5-3-2-4-14(15)16/h2-10,17H,11H2,1H3
InChIKeyUMDQTWCOQIXEDD-UHFFFAOYSA-N
XLogP4.77
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzylsulfanyl-4-methyl-1H-indole
CID 132523348
1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
CID 160732644
3-methoxysulfanyl-1H-indole
CID 141186328
3-(1-phenylethylsulfanyl)-1H-indole
CID 43949396
3-[3-(1-methylsilinan-1-yl)propylsulfanyl]-1H-indole
CID 71417860
3-(2,2,3,3,4,4,5,5-octafluoropentylsulfanyl)-1H-indole
CID 162434660
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
(1R,2R)-2-(1H-indol-3-yl)-1,2-bis(4-methylphenyl)ethanol
CID 164684988
1-[2-(1H-indol-3-ylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 11818392
2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 23769880
3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
CID 102234751
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-2-phenylacetamide
CID 2156352

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-1H-indole (CID 43949394) is 3-[(4-methylphenyl)methylsulfanyl]-1H-indole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-1H-indole is Cc1ccc(CSc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The InChIKey is UMDQTWCOQIXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-12-6-8-13(9-7-12)11-18-16-10-17-15-5-3-2-4-14(15)16/h2-10,17H,11H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
3-[(4-methylphenyl)methylsulfanyl]-1H-indole has a molecular weight of 253.37 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-1H-indole is sourced from PubChem (CID 43949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).