O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate

C30H52O2S5 — CID 88819543

IUPACO-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
SMILESCCCCC(CC)COC(=S)SC1CC/C=C/CCC(SC(=S)OCC(CC)CCCC)C2CCC1S2
InChIInChI=1S/C30H52O2S5/c1-5-9-15-23(7-3)21-31-29(33)36-25-17-13-11-12-14-18-26(28-20-19-27(25)35-28)37-30(34)32-22-24(8-4)16-10-6-2/h11-12,23-28H,5-10,13-22H2,1-4H3/b12-11+
InChIKeyVETCNMQIFQTVFU-VAWYXSNFSA-N
MW605.08 g/mol
LogP10.62
Rot. Bonds14

About O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate

O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate (PubChem CID 88819543) has the molecular formula C30H52O2S5 and a molecular weight of 605.08 g/mol. Its IUPAC name is O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
PubChem CID88819543
Molecular FormulaC30H52O2S5
Molecular Weight605.08 g/mol
Exact Mass604.26
IUPAC NameO-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
SMILESCCCCC(CC)COC(=S)SC1CC/C=C/CCC(SC(=S)OCC(CC)CCCC)C2CCC1S2
InChIInChI=1S/C30H52O2S5/c1-5-9-15-23(7-3)21-31-29(33)36-25-17-13-11-12-14-18-26(28-20-19-27(25)35-28)37-30(34)32-22-24(8-4)16-10-6-2/h11-12,23-28H,5-10,13-22H2,1-4H3/b12-11+
InChIKeyVETCNMQIFQTVFU-VAWYXSNFSA-N
XLogP10.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.08
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate
CID 58150670
O-(2-ethylnonyl) ethanethioate
CID 87549107
2-ethylhexyl 3-cyclopentylpropanoate
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1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-(2-ethylhexoxy)ethanethioamide
CID 43128235
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)
CID 54269658
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323

Frequently Asked Questions

What is the IUPAC name of O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The IUPAC name of O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate (CID 88819543) is O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate is CCCCC(CC)COC(=S)SC1CC/C=C/CCC(SC(=S)OCC(CC)CCCC)C2CCC1S2.
What is the InChIKey of O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
The InChIKey is VETCNMQIFQTVFU-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H52O2S5/c1-5-9-15-23(7-3)21-31-29(33)36-25-17-13-11-12-14-18-26(28-20-19-27(25)35-28)37-30(34)32-22-24(8-4)16-10-6-2/h11-12,23-28H,5-10,13-22H2,1-4H3/b12-11+.
What are the key properties of O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate?
O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate has a molecular weight of 605.08 g/mol, XLogP of 10.62, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 88819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).