2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane

C12H15NO2S — CID 158839388

IUPAC2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
SMILESCc1cc2c(OC[C@@H]3CO3)cccc2[nH]1.S
InChIInChI=1S/C12H13NO2.H2S/c1-8-5-10-11(13-8)3-2-4-12(10)15-7-9-6-14-9;/h2-5,9,13H,6-7H2,1H3;1H2/t9-;/m0./s1
InChIKeyIYAUDGPQRMDSIY-FVGYRXGTSA-N
MW237.32 g/mol
LogP2.37
Rot. Bonds3

About 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane

2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane (PubChem CID 158839388) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane.

Molecular Properties

Compound Name2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
PubChem CID158839388
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
SMILESCc1cc2c(OC[C@@H]3CO3)cccc2[nH]1.S
InChIInChI=1S/C12H13NO2.H2S/c1-8-5-10-11(13-8)3-2-4-12(10)15-7-9-6-14-9;/h2-5,9,13H,6-7H2,1H3;1H2/t9-;/m0./s1
InChIKeyIYAUDGPQRMDSIY-FVGYRXGTSA-N
XLogP2.37
TPSA37.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;4-ethoxy-2-methyl-1H-indole
CID 171088293
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
1,4-dioxane;bis(4-(oxiran-2-ylmethoxy)-1H-indole-2-carboxamide)
CID 51063119
3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
CID 15020336
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
CID 158467140
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[[2-(ethoxymethoxy)-6-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 170966170
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
1-amino-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 163771819
2-methyl-3-[5-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropan-1-ol
CID 163607485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane?
The IUPAC name of 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane (CID 158839388) is 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane.
What is the SMILES notation for 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane?
The canonical SMILES for 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane is Cc1cc2c(OC[C@@H]3CO3)cccc2[nH]1.S.
What is the InChIKey of 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane?
The InChIKey is IYAUDGPQRMDSIY-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13NO2.H2S/c1-8-5-10-11(13-8)3-2-4-12(10)15-7-9-6-14-9;/h2-5,9,13H,6-7H2,1H3;1H2/t9-;/m0./s1.
What are the key properties of 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane?
2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane has a molecular weight of 237.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane is sourced from PubChem (CID 158839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).