(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C20H28OS — CID 46202835

IUPAC(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCSc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C20H28OS/c1-15-7-6-13-19(2,3)18(15)12-14-20(4,21)16-8-10-17(22-5)11-9-16/h8-12,14,21H,6-7,13H2,1-5H3/b14-12+
InChIKeyAYEVJDFHKRCARC-WYMLVPIESA-N
MW316.51 g/mol
LogP5.70
Rot. Bonds4

About (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 46202835) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID46202835
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCSc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C20H28OS/c1-15-7-6-13-19(2,3)18(15)12-14-20(4,21)16-8-10-17(22-5)11-9-16/h8-12,14,21H,6-7,13H2,1-5H3/b14-12+
InChIKeyAYEVJDFHKRCARC-WYMLVPIESA-N
XLogP5.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 46202835) is (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CSc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is AYEVJDFHKRCARC-WYMLVPIESA-N. The full InChI is InChI=1S/C20H28OS/c1-15-7-6-13-19(2,3)18(15)12-14-20(4,21)16-8-10-17(22-5)11-9-16/h8-12,14,21H,6-7,13H2,1-5H3/b14-12+.
What are the key properties of (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 316.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfanylphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 46202835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).