2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene

C17H18S2 — CID 143802784

IUPAC2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene
SMILESC=C(S/C(=C\C)c1ccc(C)s1)C1=CC=CC2CC12
InChIInChI=1S/C17H18S2/c1-4-16(17-9-8-11(2)18-17)19-12(3)14-7-5-6-13-10-15(13)14/h4-9,13,15H,3,10H2,1-2H3/b16-4-
InChIKeyYNCVQJOEZHCUAA-XRVIQIRUSA-N
MW286.47 g/mol
LogP5.80
Rot. Bonds4

About 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene

2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene (PubChem CID 143802784) has the molecular formula C17H18S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene
PubChem CID143802784
Molecular FormulaC17H18S2
Molecular Weight286.47 g/mol
Exact Mass286.08
IUPAC Name2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene
SMILESC=C(S/C(=C\C)c1ccc(C)s1)C1=CC=CC2CC12
InChIInChI=1S/C17H18S2/c1-4-16(17-9-8-11(2)18-17)19-12(3)14-7-5-6-13-10-15(13)14/h4-9,13,15H,3,10H2,1-2H3/b16-4-
InChIKeyYNCVQJOEZHCUAA-XRVIQIRUSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene?
The IUPAC name of 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene (CID 143802784) is 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene.
What is the SMILES notation for 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene?
The canonical SMILES for 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene is C=C(S/C(=C\C)c1ccc(C)s1)C1=CC=CC2CC12.
What is the InChIKey of 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene?
The InChIKey is YNCVQJOEZHCUAA-XRVIQIRUSA-N. The full InChI is InChI=1S/C17H18S2/c1-4-16(17-9-8-11(2)18-17)19-12(3)14-7-5-6-13-10-15(13)14/h4-9,13,15H,3,10H2,1-2H3/b16-4-.
What are the key properties of 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene?
2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene has a molecular weight of 286.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[1-(2-bicyclo[4.1.0]hepta-2,4-dienyl)ethenylsulfanyl]prop-1-enyl]-5-methylthiophene is sourced from PubChem (CID 143802784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).