3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C22H22OS2 — CID 163718013

IUPAC3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC(=C\c1ccc2c(c1)CC2)\CSOCS/C=C\c1ccc2c(c1)CC2
InChIInChI=1S/C22H22OS2/c1(2-17-3-5-19-7-9-21(19)14-17)12-25-23-16-24-13-11-18-4-6-20-8-10-22(20)15-18/h1-6,11,13-15H,7-10,12,16H2/b2-1-,13-11-
InChIKeyKPBAHHRDQWSTFV-SZMJDQHKSA-N
MW366.55 g/mol
LogP5.92
Rot. Bonds8

About 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 163718013) has the molecular formula C22H22OS2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID163718013
Molecular FormulaC22H22OS2
Molecular Weight366.55 g/mol
Exact Mass366.11
IUPAC Name3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC(=C\c1ccc2c(c1)CC2)\CSOCS/C=C\c1ccc2c(c1)CC2
InChIInChI=1S/C22H22OS2/c1(2-17-3-5-19-7-9-21(19)14-17)12-25-23-16-24-13-11-18-4-6-20-8-10-22(20)15-18/h1-6,11,13-15H,7-10,12,16H2/b2-1-,13-11-
InChIKeyKPBAHHRDQWSTFV-SZMJDQHKSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 169475031
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457926
2-[[(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 126706619
1-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]naphthalene
CID 54443966
[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-[[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-dimethylsilyl]oxy-dimethylsilane
CID 11731897
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]naphthalene
CID 54058053
(E)-2-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)hex-5-en-2-ol
CID 82478746
6-(4-bromobut-1-enyl)-3,4-dihydro-1H-naphthalen-2-one
CID 170498148

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 163718013) is 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene is C(=C\c1ccc2c(c1)CC2)\CSOCS/C=C\c1ccc2c(c1)CC2.
What is the InChIKey of 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is KPBAHHRDQWSTFV-SZMJDQHKSA-N. The full InChI is InChI=1S/C22H22OS2/c1(2-17-3-5-19-7-9-21(19)14-17)12-25-23-16-24-13-11-18-4-6-20-8-10-22(20)15-18/h1-6,11,13-15H,7-10,12,16H2/b2-1-,13-11-.
What are the key properties of 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 366.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[[(Z)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]sulfanylmethoxysulfanyl]prop-1-enyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 163718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).