3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol

C12H13NOS — CID 116872874

IUPAC3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
SMILESCc1[nH]c2ccccc2c1C1(S)COC1
InChIInChI=1S/C12H13NOS/c1-8-11(12(15)6-14-7-12)9-4-2-3-5-10(9)13-8/h2-5,13,15H,6-7H2,1H3
InChIKeyPMNXTVHZFKAWIM-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.63
Rot. Bonds1

About 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol

3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol (PubChem CID 116872874) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
PubChem CID116872874
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
SMILESCc1[nH]c2ccccc2c1C1(S)COC1
InChIInChI=1S/C12H13NOS/c1-8-11(12(15)6-14-7-12)9-4-2-3-5-10(9)13-8/h2-5,13,15H,6-7H2,1H3
InChIKeyPMNXTVHZFKAWIM-UHFFFAOYSA-N
XLogP2.63
TPSA25.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
CID 116875505
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115
3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one
CID 4555359
1-(2-methyl-1H-indol-3-yl)cyclopropane-1,2-dicarboxylic acid
CID 116857995
3,3-dimethyl-5-(2-methyl-1H-indol-3-yl)morpholine
CID 82294419
methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
CID 116930240
2,3-dimethyl-1H-indole;molecular hydrogen
CID 142083168
N-methyl-1-(2-methyl-1H-indol-3-yl)-N-phenylcyclopropane-1-carboxamide
CID 113211761
1-(2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113211760
1-(2-methyl-1H-indol-3-yl)-N,N-dipropylcyclopropane-1-carboxamide
CID 113211753
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-1H-indol-3-yl)cyclopropyl]methanone
CID 113211710

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol (CID 116872874) is 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol is Cc1[nH]c2ccccc2c1C1(S)COC1.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol?
The InChIKey is PMNXTVHZFKAWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-11(12(15)6-14-7-12)9-4-2-3-5-10(9)13-8/h2-5,13,15H,6-7H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol?
3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol has a molecular weight of 219.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol is sourced from PubChem (CID 116872874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).