2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane

C12H17NOS — CID 161167109

IUPAC2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane
SMILESS.c1ccc2c(c1)CCN(C[C@H]1CO1)C2
InChIInChI=1S/C12H15NO.H2S/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1;/h1-4,12H,5-9H2;1H2/t12-;/m0./s1
InChIKeyUQRNINUYELZFRG-YDALLXLXSA-N
MW223.34 g/mol
LogP1.56
Rot. Bonds2

About 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane

2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane (PubChem CID 161167109) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane.

Molecular Properties

Compound Name2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane
PubChem CID161167109
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane
SMILESS.c1ccc2c(c1)CCN(C[C@H]1CO1)C2
InChIInChI=1S/C12H15NO.H2S/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1;/h1-4,12H,5-9H2;1H2/t12-;/m0./s1
InChIKeyUQRNINUYELZFRG-YDALLXLXSA-N
XLogP1.56
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-2,6-naphthyridine
CID 118611261
7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 138663432
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)oxolan-2-yl]methanamine
CID 62423352
2-(1,4-dioxan-2-ylmethyl)-1,3-dihydroisoindole
CID 166602231
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)oxolan-2-yl]methyl]propan-2-amine
CID 62424996
[(1R,2S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopropyl]methanamine
CID 99109813
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol
CID 10803828
5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxolan-2-one
CID 157011867
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 13340917
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The IUPAC name of 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane (CID 161167109) is 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane.
What is the SMILES notation for 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The canonical SMILES for 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane is S.c1ccc2c(c1)CCN(C[C@H]1CO1)C2.
What is the InChIKey of 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane?
The InChIKey is UQRNINUYELZFRG-YDALLXLXSA-N. The full InChI is InChI=1S/C12H15NO.H2S/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1;/h1-4,12H,5-9H2;1H2/t12-;/m0./s1.
What are the key properties of 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane?
2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane has a molecular weight of 223.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane is sourced from PubChem (CID 161167109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).