3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole

C12H14FNS — CID 117182069

IUPAC3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole
SMILESCCSCc1cn(C)c2c(F)cccc12
InChIInChI=1S/C12H14FNS/c1-3-15-8-9-7-14(2)12-10(9)5-4-6-11(12)13/h4-7H,3,8H2,1-2H3
InChIKeyPHQJZFLPYMGDIZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.57
Rot. Bonds3

About 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole

3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole (PubChem CID 117182069) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole
PubChem CID117182069
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole
SMILESCCSCc1cn(C)c2c(F)cccc12
InChIInChI=1S/C12H14FNS/c1-3-15-8-9-7-14(2)12-10(9)5-4-6-11(12)13/h4-7H,3,8H2,1-2H3
InChIKeyPHQJZFLPYMGDIZ-UHFFFAOYSA-N
XLogP3.57
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole?
The IUPAC name of 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole (CID 117182069) is 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole?
The canonical SMILES for 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole is CCSCc1cn(C)c2c(F)cccc12.
What is the InChIKey of 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole?
The InChIKey is PHQJZFLPYMGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-3-15-8-9-7-14(2)12-10(9)5-4-6-11(12)13/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole?
3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole has a molecular weight of 223.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-7-fluoro-1-methylindole is sourced from PubChem (CID 117182069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).