3-benzylsulfanyl-4-methyl-1H-indole

C16H15NS — CID 132523348

IUPAC3-benzylsulfanyl-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(SCc3ccccc3)c12
InChIInChI=1S/C16H15NS/c1-12-6-5-9-14-16(12)15(10-17-14)18-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyKFWIGEYKIITOLM-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.77
Rot. Bonds3

About 3-benzylsulfanyl-4-methyl-1H-indole

3-benzylsulfanyl-4-methyl-1H-indole (PubChem CID 132523348) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-1H-indole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-1H-indole
PubChem CID132523348
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-benzylsulfanyl-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(SCc3ccccc3)c12
InChIInChI=1S/C16H15NS/c1-12-6-5-9-14-16(12)15(10-17-14)18-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyKFWIGEYKIITOLM-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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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-1H-indole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-1H-indole (CID 132523348) is 3-benzylsulfanyl-4-methyl-1H-indole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-1H-indole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-1H-indole is Cc1cccc2[nH]cc(SCc3ccccc3)c12.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-1H-indole?
The InChIKey is KFWIGEYKIITOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-12-6-5-9-14-16(12)15(10-17-14)18-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-1H-indole?
3-benzylsulfanyl-4-methyl-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-benzylsulfanyl-4-methyl-1H-indole is sourced from PubChem (CID 132523348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).