2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane

C17H24OS2 — CID 102236605

IUPAC2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane
SMILESCOc1ccc(C/C=C(\C)C2SCCCS2)c(C)c1C
InChIInChI=1S/C17H24OS2/c1-12(17-19-10-5-11-20-17)6-7-15-8-9-16(18-4)14(3)13(15)2/h6,8-9,17H,5,7,10-11H2,1-4H3/b12-6+
InChIKeyWRUWFZNHMDDETJ-WUXMJOGZSA-N
MW308.51 g/mol
LogP5.00
Rot. Bonds4

About 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane

2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane (PubChem CID 102236605) has the molecular formula C17H24OS2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane
PubChem CID102236605
Molecular FormulaC17H24OS2
Molecular Weight308.51 g/mol
Exact Mass308.13
IUPAC Name2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane
SMILESCOc1ccc(C/C=C(\C)C2SCCCS2)c(C)c1C
InChIInChI=1S/C17H24OS2/c1-12(17-19-10-5-11-20-17)6-7-15-8-9-16(18-4)14(3)13(15)2/h6,8-9,17H,5,7,10-11H2,1-4H3/b12-6+
InChIKeyWRUWFZNHMDDETJ-WUXMJOGZSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane (CID 102236605) is 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane is COc1ccc(C/C=C(\C)C2SCCCS2)c(C)c1C.
What is the InChIKey of 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane?
The InChIKey is WRUWFZNHMDDETJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H24OS2/c1-12(17-19-10-5-11-20-17)6-7-15-8-9-16(18-4)14(3)13(15)2/h6,8-9,17H,5,7,10-11H2,1-4H3/b12-6+.
What are the key properties of 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane?
2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane has a molecular weight of 308.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-methoxy-2,3-dimethylphenyl)but-2-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 102236605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).