(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C21H31NO2S — CID 134886691

IUPAC(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCN=S(=O)(CC(C)(O)/C=C/C1=C(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C21H31NO2S/c1-17-10-9-14-20(2,3)19(17)13-15-21(4,23)16-25(24,22-5)18-11-7-6-8-12-18/h6-8,11-13,15,23H,9-10,14,16H2,1-5H3/b15-13+
InChIKeyJYHPXHZQYPWZBY-FYWRMAATSA-N
MW361.55 g/mol
LogP4.98
Rot. Bonds5

About (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 134886691) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID134886691
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCN=S(=O)(CC(C)(O)/C=C/C1=C(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C21H31NO2S/c1-17-10-9-14-20(2,3)19(17)13-15-21(4,23)16-25(24,22-5)18-11-7-6-8-12-18/h6-8,11-13,15,23H,9-10,14,16H2,1-5H3/b15-13+
InChIKeyJYHPXHZQYPWZBY-FYWRMAATSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 134886691) is (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CN=S(=O)(CC(C)(O)/C=C/C1=C(C)CCCC1(C)C)c1ccccc1.
What is the InChIKey of (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is JYHPXHZQYPWZBY-FYWRMAATSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-17-10-9-14-20(2,3)19(17)13-15-21(4,23)16-25(24,22-5)18-11-7-6-8-12-18/h6-8,11-13,15,23H,9-10,14,16H2,1-5H3/b15-13+.
What are the key properties of (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 361.55 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 134886691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).