2H-indol-3-ylmethanethiol

C9H9NS — CID 91291075

IUPAC2H-indol-3-ylmethanethiol
SMILESSCC1=c2ccccc2=NC1
InChIInChI=1S/C9H9NS/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-4,11H,5-6H2
InChIKeyCMCFGCXFRNHWOQ-UHFFFAOYSA-N
MW163.25 g/mol
LogP0.40
Rot. Bonds1

About 2H-indol-3-ylmethanethiol

2H-indol-3-ylmethanethiol (PubChem CID 91291075) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 2H-indol-3-ylmethanethiol.

Molecular Properties

Compound Name2H-indol-3-ylmethanethiol
PubChem CID91291075
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name2H-indol-3-ylmethanethiol
SMILESSCC1=c2ccccc2=NC1
InChIInChI=1S/C9H9NS/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-4,11H,5-6H2
InChIKeyCMCFGCXFRNHWOQ-UHFFFAOYSA-N
XLogP0.40
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-Indole
CID 19013146
Indole-2-thione
CID 21864376
2-Methylindolethiol
CID 129741743
Pyrrolobenzo[d]thiepine
CID 129739582
Cyclopenta[b]pyridine-2-thione
CID 129825400
2,3-Dihydro-4,1-benzothiazepine
CID 19810500
3-methyl-2H-indole
CID 20767131
2H-Cyclopenta[B]pyridine
CID 56972376
5-but-3-enyl-2H-indole
CID 59072277
3,4-Dihydro-5-phenyl-2h-pyrrole
CID 66611165
5-ethyl-2H-indole
CID 68254631
5-methyl-2H-indole
CID 89296529

Frequently Asked Questions

What is the IUPAC name of 2H-indol-3-ylmethanethiol?
The IUPAC name of 2H-indol-3-ylmethanethiol (CID 91291075) is 2H-indol-3-ylmethanethiol.
What is the SMILES notation for 2H-indol-3-ylmethanethiol?
The canonical SMILES for 2H-indol-3-ylmethanethiol is SCC1=c2ccccc2=NC1.
What is the InChIKey of 2H-indol-3-ylmethanethiol?
The InChIKey is CMCFGCXFRNHWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-4,11H,5-6H2.
What are the key properties of 2H-indol-3-ylmethanethiol?
2H-indol-3-ylmethanethiol has a molecular weight of 163.25 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-indol-3-ylmethanethiol is sourced from PubChem (CID 91291075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).