2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine

C15H16S2 — CID 143149796

IUPAC2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine
SMILESC=CC1=C(/C=C\C(C)C)Sc2ccccc2S1
InChIInChI=1S/C15H16S2/c1-4-12-15(10-9-11(2)3)17-14-8-6-5-7-13(14)16-12/h4-11H,1H2,2-3H3/b10-9-
InChIKeyZYJGPXXCVWNUGB-KTKRTIGZSA-N
MW260.43 g/mol
LogP5.49
Rot. Bonds3

About 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine

2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine (PubChem CID 143149796) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine.

Molecular Properties

Compound Name2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine
PubChem CID143149796
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine
SMILESC=CC1=C(/C=C\C(C)C)Sc2ccccc2S1
InChIInChI=1S/C15H16S2/c1-4-12-15(10-9-11(2)3)17-14-8-6-5-7-13(14)16-12/h4-11H,1H2,2-3H3/b10-9-
InChIKeyZYJGPXXCVWNUGB-KTKRTIGZSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.43
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine?
The IUPAC name of 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine (CID 143149796) is 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine.
What is the SMILES notation for 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine?
The canonical SMILES for 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine is C=CC1=C(/C=C\C(C)C)Sc2ccccc2S1.
What is the InChIKey of 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine?
The InChIKey is ZYJGPXXCVWNUGB-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H16S2/c1-4-12-15(10-9-11(2)3)17-14-8-6-5-7-13(14)16-12/h4-11H,1H2,2-3H3/b10-9-.
What are the key properties of 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine?
2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine has a molecular weight of 260.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-[(Z)-3-methylbut-1-enyl]-1,4-benzodithiine is sourced from PubChem (CID 143149796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).