2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione

C15H12O2S — CID 90143177

IUPAC2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione
SMILESC=CC1=CC(=O)c2cc(/C=C/C)c(S)cc2C1=O
InChIInChI=1S/C15H12O2S/c1-3-5-10-6-11-12(8-14(10)18)15(17)9(4-2)7-13(11)16/h3-8,18H,2H2,1H3/b5-3+
InChIKeyVQVDCVBZFSNRSG-HWKANZROSA-N
MW256.33 g/mol
LogP3.50
Rot. Bonds2

About 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione

2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione (PubChem CID 90143177) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione
PubChem CID90143177
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione
SMILESC=CC1=CC(=O)c2cc(/C=C/C)c(S)cc2C1=O
InChIInChI=1S/C15H12O2S/c1-3-5-10-6-11-12(8-14(10)18)15(17)9(4-2)7-13(11)16/h3-8,18H,2H2,1H3/b5-3+
InChIKeyVQVDCVBZFSNRSG-HWKANZROSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
3-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyridin-2-one
CID 143270524
ethane;2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
CID 172609650
ethane;1-ethenyl-4-methyl-2-[(Z)-prop-1-enyl]benzene;methane
CID 143188972
1-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]ethanone
CID 143306088
1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde
CID 123193677
3-ethenyl-1,1-dimethyl-2-[(Z)-prop-1-enyl]indene-5-thiol
CID 146669709
4-bromo-1-ethenyl-2-[(Z)-prop-1-enyl]benzene;ethane
CID 142150978
2-ethenyl-4-prop-1-enyl-1H-pyrrole
CID 123523281
4-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrrole-3-carbaldehyde
CID 169200071
ethane;5-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]pyridine
CID 143821752
2-ethenyl-4-propan-2-yl-1-[(Z)-prop-1-enyl]benzene
CID 142382594

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione (CID 90143177) is 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione is C=CC1=CC(=O)c2cc(/C=C/C)c(S)cc2C1=O.
What is the InChIKey of 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione?
The InChIKey is VQVDCVBZFSNRSG-HWKANZROSA-N. The full InChI is InChI=1S/C15H12O2S/c1-3-5-10-6-11-12(8-14(10)18)15(17)9(4-2)7-13(11)16/h3-8,18H,2H2,1H3/b5-3+.
What are the key properties of 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione?
2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione has a molecular weight of 256.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 90143177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).