3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene

C14H24O2S — CID 11436785

IUPAC3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
SMILESCO[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)17(15)11-12(16-5)14(4)9-7-6-8-10-14/h7-10,12H,6,11H2,1-5H3/t12-,17?/m0/s1
InChIKeyJFWXJFZKUKZSIZ-WHUIICBVSA-N
MW256.41 g/mol
LogP3.07
Rot. Bonds4

About 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene

3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene (PubChem CID 11436785) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
PubChem CID11436785
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
SMILESCO[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)17(15)11-12(16-5)14(4)9-7-6-8-10-14/h7-10,12H,6,11H2,1-5H3/t12-,17?/m0/s1
InChIKeyJFWXJFZKUKZSIZ-WHUIICBVSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene with MolForge

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Related Compounds

(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
CID 134896590
(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
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11333619
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
CID 101439978

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene?
The IUPAC name of 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene (CID 11436785) is 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene.
What is the SMILES notation for 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene?
The canonical SMILES for 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene is CO[C@@H](CS(=O)C(C)(C)C)C1(C)C=CCC=C1.
What is the InChIKey of 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene?
The InChIKey is JFWXJFZKUKZSIZ-WHUIICBVSA-N. The full InChI is InChI=1S/C14H24O2S/c1-13(2,3)17(15)11-12(16-5)14(4)9-7-6-8-10-14/h7-10,12H,6,11H2,1-5H3/t12-,17?/m0/s1.
What are the key properties of 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene?
3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene has a molecular weight of 256.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene is sourced from PubChem (CID 11436785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).