(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide

C12H19NO2S — CID 139189918

IUPAC(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
SMILES[H]N=[S@]1(=O)C[C@H](C2(C)C=CCC=C2)OC[C@H]1C
InChIInChI=1S/C12H19NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,13H,3,8-9H2,1-2H3/t10-,11-,16+/m1/s1
InChIKeyJBRLYEDLTWTVFL-UVWXRNBGSA-N
MW241.36 g/mol
LogP2.34
Rot. Bonds1

About (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide

(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide (PubChem CID 139189918) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
PubChem CID139189918
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
SMILES[H]N=[S@]1(=O)C[C@H](C2(C)C=CCC=C2)OC[C@H]1C
InChIInChI=1S/C12H19NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,13H,3,8-9H2,1-2H3/t10-,11-,16+/m1/s1
InChIKeyJBRLYEDLTWTVFL-UVWXRNBGSA-N
XLogP2.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5S)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11253136
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11333619
(2R,5S)-4-hydroxy-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathian-4-amine
CID 11334012
3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
CID 11436785

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The IUPAC name of (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide (CID 139189918) is (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide.
What is the SMILES notation for (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The canonical SMILES for (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide is [H]N=[S@]1(=O)C[C@H](C2(C)C=CCC=C2)OC[C@H]1C.
What is the InChIKey of (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The InChIKey is JBRLYEDLTWTVFL-UVWXRNBGSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-8-15-11(9-16(10,13)14)12(2)6-4-3-5-7-12/h4-7,10-11,13H,3,8-9H2,1-2H3/t10-,11-,16+/m1/s1.
What are the key properties of (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide has a molecular weight of 241.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide is sourced from PubChem (CID 139189918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).