(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde

C20H26O2S2 — CID 142957850

IUPAC(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde
SMILESC=O.CCOc1ccc(C(C/C=C\C2=CC=CC2)C(C)(S)S)cc1
InChIInChI=1S/C19H24OS2.CH2O/c1-3-20-17-13-11-16(12-14-17)18(19(2,21)22)10-6-9-15-7-4-5-8-15;1-2/h4-7,9,11-14,18,21-22H,3,8,10H2,1-2H3;1H2/b9-6-;
InChIKeyILOSTURVHVFTLA-BORNJIKYSA-N
MW362.56 g/mol
LogP5.39
Rot. Bonds7

About (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde

(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde (PubChem CID 142957850) has the molecular formula C20H26O2S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde.

Molecular Properties

Compound Name(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde
PubChem CID142957850
Molecular FormulaC20H26O2S2
Molecular Weight362.56 g/mol
Exact Mass362.14
IUPAC Name(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde
SMILESC=O.CCOc1ccc(C(C/C=C\C2=CC=CC2)C(C)(S)S)cc1
InChIInChI=1S/C19H24OS2.CH2O/c1-3-20-17-13-11-16(12-14-17)18(19(2,21)22)10-6-9-15-7-4-5-8-15;1-2/h4-7,9,11-14,18,21-22H,3,8,10H2,1-2H3;1H2/b9-6-;
InChIKeyILOSTURVHVFTLA-BORNJIKYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde with MolForge

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Related Compounds

1-(2,2-dimethylpentan-3-yl)-4-prop-2-enoxybenzene
CID 143199610
2-(4-ethoxyphenyl)propanedial
CID 3698706
ethene;1-ethoxy-4-[(2-methylpropan-2-yl)oxy]benzene
CID 174706040
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
CID 63429151
1-ethoxy-4-[(Z)-hex-4-en-2-yl]benzene
CID 83932237
1-cyclohexa-1,3-dien-1-yl-4-ethoxybenzene
CID 145107392
1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
(1S)-1-(4-ethoxyphenyl)pent-4-en-1-amine
CID 171220253
1-(4-ethoxyphenyl)pent-4-en-1-ol
CID 115804789
2-(4-ethoxyphenyl)pentan-1-amine
CID 112507782
1-(4-ethoxyphenyl)-N-ethyl-4-methylpent-4-en-1-amine
CID 105039267
(4-ethoxyphenyl)-(4-propylcyclohexyl)methanamine
CID 65422984

Frequently Asked Questions

What is the IUPAC name of (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde?
The IUPAC name of (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde (CID 142957850) is (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde.
What is the SMILES notation for (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde?
The canonical SMILES for (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde is C=O.CCOc1ccc(C(C/C=C\C2=CC=CC2)C(C)(S)S)cc1.
What is the InChIKey of (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde?
The InChIKey is ILOSTURVHVFTLA-BORNJIKYSA-N. The full InChI is InChI=1S/C19H24OS2.CH2O/c1-3-20-17-13-11-16(12-14-17)18(19(2,21)22)10-6-9-15-7-4-5-8-15;1-2/h4-7,9,11-14,18,21-22H,3,8,10H2,1-2H3;1H2/b9-6-;.
What are the key properties of (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde?
(Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde has a molecular weight of 362.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-cyclopenta-1,3-dien-1-yl-3-(4-ethoxyphenyl)hex-5-ene-2,2-dithiol;formaldehyde is sourced from PubChem (CID 142957850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).