2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane

C21H28O2S2 — CID 118054391

IUPAC2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane
SMILESCOc1c(C)c(C/C=C(\C)C2SCCCS2)c(OC)c2c1=CCCC=2
InChIInChI=1S/C21H28O2S2/c1-14(21-24-12-7-13-25-21)10-11-16-15(2)19(22-3)17-8-5-6-9-18(17)20(16)23-4/h8-10,21H,5-7,11-13H2,1-4H3/b14-10+
InChIKeyLVCXGNXAETZWEM-GXDHUFHOSA-N
MW376.59 g/mol
LogP4.05
Rot. Bonds5

About 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane

2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane (PubChem CID 118054391) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane
PubChem CID118054391
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane
SMILESCOc1c(C)c(C/C=C(\C)C2SCCCS2)c(OC)c2c1=CCCC=2
InChIInChI=1S/C21H28O2S2/c1-14(21-24-12-7-13-25-21)10-11-16-15(2)19(22-3)17-8-5-6-9-18(17)20(16)23-4/h8-10,21H,5-7,11-13H2,1-4H3/b14-10+
InChIKeyLVCXGNXAETZWEM-GXDHUFHOSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane (CID 118054391) is 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane is COc1c(C)c(C/C=C(\C)C2SCCCS2)c(OC)c2c1=CCCC=2.
What is the InChIKey of 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane?
The InChIKey is LVCXGNXAETZWEM-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H28O2S2/c1-14(21-24-12-7-13-25-21)10-11-16-15(2)19(22-3)17-8-5-6-9-18(17)20(16)23-4/h8-10,21H,5-7,11-13H2,1-4H3/b14-10+.
What are the key properties of 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane?
2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane has a molecular weight of 376.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 118054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).