7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C28H40O2S4 — CID 153283198

IUPAC7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC(CC)CSC(SCC(CC)CCCC)=C1c2cc(C=O)sc2-c2sc(OC)cc21
InChIInChI=1S/C28H40O2S4/c1-6-10-12-19(8-3)17-31-28(32-18-20(9-4)13-11-7-2)25-22-14-21(16-29)33-26(22)27-23(25)15-24(30-5)34-27/h14-16,19-20H,6-13,17-18H2,1-5H3
InChIKeyFZHZEBJOHVSXQG-UHFFFAOYSA-N
MW536.89 g/mol
LogP10.23
Rot. Bonds16

About 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 153283198) has the molecular formula C28H40O2S4 and a molecular weight of 536.89 g/mol. Its IUPAC name is 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID153283198
Molecular FormulaC28H40O2S4
Molecular Weight536.89 g/mol
Exact Mass536.19
IUPAC Name7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC(CC)CSC(SCC(CC)CCCC)=C1c2cc(C=O)sc2-c2sc(OC)cc21
InChIInChI=1S/C28H40O2S4/c1-6-10-12-19(8-3)17-31-28(32-18-20(9-4)13-11-7-2)25-22-14-21(16-29)33-26(22)27-23(25)15-24(30-5)34-27/h14-16,19-20H,6-13,17-18H2,1-5H3
InChIKeyFZHZEBJOHVSXQG-UHFFFAOYSA-N
XLogP10.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9,18-bis[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-methoxy-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
CID 153283191
2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 146182637
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde
CID 171608428
2-ethylhexyl carbamodithioate;iron
CID 161170944
2-(2-ethylhexylperoxy)-5-methylperoxyterephthalaldehyde
CID 101026866
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexyl N-methylethanimidothioate
CID 155392215
2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-8,20-dicarbaldehyde
CID 148593603

Frequently Asked Questions

What is the IUPAC name of 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 153283198) is 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCC(CC)CSC(SCC(CC)CCCC)=C1c2cc(C=O)sc2-c2sc(OC)cc21.
What is the InChIKey of 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is FZHZEBJOHVSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2S4/c1-6-10-12-19(8-3)17-31-28(32-18-20(9-4)13-11-7-2)25-22-14-21(16-29)33-26(22)27-23(25)15-24(30-5)34-27/h14-16,19-20H,6-13,17-18H2,1-5H3.
What are the key properties of 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 536.89 g/mol, XLogP of 10.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2-ethylhexylsulfanyl)methylidene]-10-methoxy-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 153283198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).