(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene

C12H20O3S — CID 165001616

IUPAC(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
SMILESC[C@@H]1C=C(OCCCS(C)(=O)=O)C=C[C@@H]1C
InChIInChI=1S/C12H20O3S/c1-10-5-6-12(9-11(10)2)15-7-4-8-16(3,13)14/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRNOXNGWYEPZZAG-WDEREUQCSA-N
MW244.36 g/mol
LogP2.16
Rot. Bonds5

About (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene

(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene (PubChem CID 165001616) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
PubChem CID165001616
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
SMILESC[C@@H]1C=C(OCCCS(C)(=O)=O)C=C[C@@H]1C
InChIInChI=1S/C12H20O3S/c1-10-5-6-12(9-11(10)2)15-7-4-8-16(3,13)14/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRNOXNGWYEPZZAG-WDEREUQCSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene
CID 91440817
5-(2-Methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123193050
2-Methoxy-5-(2-methylpentan-3-yl)-7-methylsulfonylcyclohepta-1,3,5-triene
CID 129196345
(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
CID 129196348
1-Methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
CID 138703178
1-Methyl-3-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 141514584
ethane;(5S)-2-methoxy-5-methyl-3-methylsulfonylcyclohexa-1,3-diene
CID 141973675
(5S)-2-methoxy-5-methyl-3-methylsulfonylcyclohexa-1,3-diene
CID 141973676
2-Butoxy-5-methylsulfonylcyclohexa-1,3-diene
CID 143711864
2-Butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene
CID 146651773
2-Methoxy-6-methylsulfonylcyclohexa-1,3-diene
CID 153643812
6-Methyl-4-propan-2-yloxycyclohexa-2,4-diene-1-sulfonyl chloride
CID 154549609

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene?
The IUPAC name of (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene (CID 165001616) is (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene?
The canonical SMILES for (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene is C[C@@H]1C=C(OCCCS(C)(=O)=O)C=C[C@@H]1C.
What is the InChIKey of (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene?
The InChIKey is RNOXNGWYEPZZAG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O3S/c1-10-5-6-12(9-11(10)2)15-7-4-8-16(3,13)14/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene?
(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene has a molecular weight of 244.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 165001616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).