(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol

C12H18O5S — CID 91927612

IUPAC(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol
SMILESCCOC1=C/C(=C(\O)CS(C)(=O)=O)C=CC1OC
InChIInChI=1S/C12H18O5S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,11,13H,4,8H2,1-3H3/b10-9-
InChIKeyNTHNFGBTWVSWNM-KTKRTIGZSA-N
MW274.34 g/mol
LogP1.35
Rot. Bonds5

About (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol

(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol (PubChem CID 91927612) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol.

Molecular Properties

Compound Name(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol
PubChem CID91927612
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol
SMILESCCOC1=C/C(=C(\O)CS(C)(=O)=O)C=CC1OC
InChIInChI=1S/C12H18O5S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,11,13H,4,8H2,1-3H3/b10-9-
InChIKeyNTHNFGBTWVSWNM-KTKRTIGZSA-N
XLogP1.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol 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

5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-(2-Methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123193050

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol?
The IUPAC name of (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol (CID 91927612) is (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol.
What is the SMILES notation for (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol?
The canonical SMILES for (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol is CCOC1=C/C(=C(\O)CS(C)(=O)=O)C=CC1OC.
What is the InChIKey of (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol?
The InChIKey is NTHNFGBTWVSWNM-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O5S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,11,13H,4,8H2,1-3H3/b10-9-.
What are the key properties of (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol?
(1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol has a molecular weight of 274.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-ethoxy-4-methoxycyclohexa-2,5-dien-1-ylidene)-2-methylsulfonylethanol is sourced from PubChem (CID 91927612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).