6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole

C13H16BrNS — CID 117179121

IUPAC6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole
SMILESCSCc1cn(C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C13H16BrNS/c1-9(2)15-7-10(8-16-3)12-5-4-11(14)6-13(12)15/h4-7,9H,8H2,1-3H3
InChIKeyVVFWKDNHAHDDGD-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.85
Rot. Bonds3

About 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole

6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole (PubChem CID 117179121) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole.

Molecular Properties

Compound Name6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole
PubChem CID117179121
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole
SMILESCSCc1cn(C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C13H16BrNS/c1-9(2)15-7-10(8-16-3)12-5-4-11(14)6-13(12)15/h4-7,9H,8H2,1-3H3
InChIKeyVVFWKDNHAHDDGD-UHFFFAOYSA-N
XLogP4.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

O-[(6-bromo-1-propan-2-ylindol-3-yl)methyl]hydroxylamine
CID 117196322
1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indol-6-ol
CID 117179103
1-(6-bromo-1-propan-2-ylindol-3-yl)-N-methylethanamine
CID 117196328
6-bromo-3-ethyl-1-methylindole
CID 115042453
[3-(aminomethyl)-1-propan-2-ylindol-6-yl]methanamine
CID 117178738
6-chloro-1-methyl-3-(methylsulfanylmethyl)indole
CID 117178628
6-bromo-1-methyl-3-propan-2-ylindole
CID 115046928
5-fluoro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117175718
N-methyl-1-(6-methyl-1-propan-2-ylindol-3-yl)propan-2-amine
CID 117196206
5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole
CID 117177401
(6-fluoro-1-propan-2-ylindol-3-yl)methanethiol
CID 117179135
(6-chloro-1-propan-2-ylindol-3-yl)methanamine
CID 117122224

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole?
The IUPAC name of 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole (CID 117179121) is 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole.
What is the SMILES notation for 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole?
The canonical SMILES for 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole is CSCc1cn(C(C)C)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole?
The InChIKey is VVFWKDNHAHDDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-9(2)15-7-10(8-16-3)12-5-4-11(14)6-13(12)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole?
6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole has a molecular weight of 298.25 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole is sourced from PubChem (CID 117179121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).