2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol

C14H17NOS — CID 116872556

IUPAC2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol
SMILESCn1cc(C2(CCS)COC2)c2ccccc21
InChIInChI=1S/C14H17NOS/c1-15-8-12(11-4-2-3-5-13(11)15)14(6-7-17)9-16-10-14/h2-5,8,17H,6-7,9-10H2,1H3
InChIKeyRMAVYOCEFUPFQE-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.77
Rot. Bonds3

About 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol

2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol (PubChem CID 116872556) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol
PubChem CID116872556
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol
SMILESCn1cc(C2(CCS)COC2)c2ccccc21
InChIInChI=1S/C14H17NOS/c1-15-8-12(11-4-2-3-5-13(11)15)14(6-7-17)9-16-10-14/h2-5,8,17H,6-7,9-10H2,1H3
InChIKeyRMAVYOCEFUPFQE-UHFFFAOYSA-N
XLogP2.77
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol?
The IUPAC name of 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol (CID 116872556) is 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol.
What is the SMILES notation for 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol?
The canonical SMILES for 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol is Cn1cc(C2(CCS)COC2)c2ccccc21.
What is the InChIKey of 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol?
The InChIKey is RMAVYOCEFUPFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-15-8-12(11-4-2-3-5-13(11)15)14(6-7-17)9-16-10-14/h2-5,8,17H,6-7,9-10H2,1H3.
What are the key properties of 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol?
2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol has a molecular weight of 247.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylindol-3-yl)oxetan-3-yl]ethanethiol is sourced from PubChem (CID 116872556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).