(5-bromo-1H-indol-2-yl)methanethiol

C9H8BrNS — CID 117176916

IUPAC(5-bromo-1H-indol-2-yl)methanethiol
SMILESSCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H8BrNS/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2
InChIKeyWNGSYONJXFPGFB-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.36
Rot. Bonds1

About (5-bromo-1H-indol-2-yl)methanethiol

(5-bromo-1H-indol-2-yl)methanethiol (PubChem CID 117176916) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is (5-bromo-1H-indol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-bromo-1H-indol-2-yl)methanethiol
PubChem CID117176916
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name(5-bromo-1H-indol-2-yl)methanethiol
SMILESSCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H8BrNS/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2
InChIKeyWNGSYONJXFPGFB-UHFFFAOYSA-N
XLogP3.36
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-2-yl)methanethiol?
The IUPAC name of (5-bromo-1H-indol-2-yl)methanethiol (CID 117176916) is (5-bromo-1H-indol-2-yl)methanethiol.
What is the SMILES notation for (5-bromo-1H-indol-2-yl)methanethiol?
The canonical SMILES for (5-bromo-1H-indol-2-yl)methanethiol is SCc1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of (5-bromo-1H-indol-2-yl)methanethiol?
The InChIKey is WNGSYONJXFPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2.
What are the key properties of (5-bromo-1H-indol-2-yl)methanethiol?
(5-bromo-1H-indol-2-yl)methanethiol has a molecular weight of 242.14 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-2-yl)methanethiol is sourced from PubChem (CID 117176916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).