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

C12H18O2S — CID 11333619

IUPAC(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COC(C2(C)C=CCC=C2)C[S@@]1=O
InChIInChI=1S/C12H18O2S/c1-10-8-14-11(9-15(10)13)12(2)6-4-3-5-7-12/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11?,15+/m1/s1
InChIKeyWPVPMQPHNSSKOJ-JRDMHLJOSA-N
MW226.34 g/mol
LogP2.04
Rot. Bonds1

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

(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide (PubChem CID 11333619) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
PubChem CID11333619
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COC(C2(C)C=CCC=C2)C[S@@]1=O
InChIInChI=1S/C12H18O2S/c1-10-8-14-11(9-15(10)13)12(2)6-4-3-5-7-12/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11?,15+/m1/s1
InChIKeyWPVPMQPHNSSKOJ-JRDMHLJOSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-4-imino-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 139189918
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
CID 11195882
[(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethyl] acetate
CID 11243097
(2R,4R,5S)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11253136
(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 (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The IUPAC name of (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide (CID 11333619) is (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide.
What is the SMILES notation for (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The canonical SMILES for (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide is C[C@@H]1COC(C2(C)C=CCC=C2)C[S@@]1=O.
What is the InChIKey of (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
The InChIKey is WPVPMQPHNSSKOJ-JRDMHLJOSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10-8-14-11(9-15(10)13)12(2)6-4-3-5-7-12/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11?,15+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide?
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide has a molecular weight of 226.34 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide is sourced from PubChem (CID 11333619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).