3-methoxysulfanyl-1H-indole

C9H9NOS — CID 141186328

IUPAC3-methoxysulfanyl-1H-indole
SMILESCOSc1c[nH]c2ccccc12
InChIInChI=1S/C9H9NOS/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3
InChIKeyMLUUAXOXLFLTRI-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.82
Rot. Bonds2

About 3-methoxysulfanyl-1H-indole

3-methoxysulfanyl-1H-indole (PubChem CID 141186328) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methoxysulfanyl-1H-indole.

Molecular Properties

Compound Name3-methoxysulfanyl-1H-indole
PubChem CID141186328
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-methoxysulfanyl-1H-indole
SMILESCOSc1c[nH]c2ccccc12
InChIInChI=1S/C9H9NOS/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3
InChIKeyMLUUAXOXLFLTRI-UHFFFAOYSA-N
XLogP2.82
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylethylsulfanyl)-1H-indole
CID 43949396
S-(1H-indol-3-yl) carbamothioate
CID 118129188
3-[chloro(methoxy)methyl]-1H-indole
CID 67187607
3-methylperoxy-1H-indole
CID 21122990
3-[(4-methylphenyl)methylsulfanyl]-1H-indole
CID 43949394
3-propan-2-yl-1H-indole
CID 12534824
methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
CID 5373017
4-(1H-indol-3-ylsulfanyl)-3-methyl-1,2-oxazole
CID 138964423
1-[2-(1H-indol-3-ylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 11818392
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-[4-(trifluoromethoxy)phenyl]sulfanyl-1H-indole
CID 102584538
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229

Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfanyl-1H-indole?
The IUPAC name of 3-methoxysulfanyl-1H-indole (CID 141186328) is 3-methoxysulfanyl-1H-indole.
What is the SMILES notation for 3-methoxysulfanyl-1H-indole?
The canonical SMILES for 3-methoxysulfanyl-1H-indole is COSc1c[nH]c2ccccc12.
What is the InChIKey of 3-methoxysulfanyl-1H-indole?
The InChIKey is MLUUAXOXLFLTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3.
What are the key properties of 3-methoxysulfanyl-1H-indole?
3-methoxysulfanyl-1H-indole has a molecular weight of 179.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfanyl-1H-indole is sourced from PubChem (CID 141186328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).