S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate

C26H34N2O2S6 — CID 102458687

IUPACS-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCn1cc2c(c1)SC(=C1Sc3cn(CCCCCCSC(C)=O)cc3S1)S2
InChIInChI=1S/C26H34N2O2S6/c1-19(29)31-13-9-5-3-7-11-27-15-21-22(16-27)34-25(33-21)26-35-23-17-28(18-24(23)36-26)12-8-4-6-10-14-32-20(2)30/h15-18H,3-14H2,1-2H3
InChIKeyBZKXBODCHFERJS-UHFFFAOYSA-N
MW598.97 g/mol
LogP9.19
Rot. Bonds14

About S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate

S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate (PubChem CID 102458687) has the molecular formula C26H34N2O2S6 and a molecular weight of 598.97 g/mol. Its IUPAC name is S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
PubChem CID102458687
Molecular FormulaC26H34N2O2S6
Molecular Weight598.97 g/mol
Exact Mass598.09
IUPAC NameS-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCn1cc2c(c1)SC(=C1Sc3cn(CCCCCCSC(C)=O)cc3S1)S2
InChIInChI=1S/C26H34N2O2S6/c1-19(29)31-13-9-5-3-7-11-27-15-21-22(16-27)34-25(33-21)26-35-23-17-28(18-24(23)36-26)12-8-4-6-10-14-32-20(2)30/h15-18H,3-14H2,1-2H3
InChIKeyBZKXBODCHFERJS-UHFFFAOYSA-N
XLogP9.19
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.97
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate with MolForge

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Related Compounds

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CID 540884
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
S-[6-[[5-(6-acetylsulfanylhexylsulfanyl)-2-[4,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]hexyl] ethanethioate
CID 102184686
2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184685
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate
CID 71476383
S-(10-cyanodecyl) ethanethioate
CID 538176
S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
CID 71476005
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
S-(3-phenylpropyl) ethanethioate
CID 11008825

Frequently Asked Questions

What is the IUPAC name of S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate?
The IUPAC name of S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate (CID 102458687) is S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate?
The canonical SMILES for S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate is CC(=O)SCCCCCCn1cc2c(c1)SC(=C1Sc3cn(CCCCCCSC(C)=O)cc3S1)S2.
What is the InChIKey of S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate?
The InChIKey is BZKXBODCHFERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S6/c1-19(29)31-13-9-5-3-7-11-27-15-21-22(16-27)34-25(33-21)26-35-23-17-28(18-24(23)36-26)12-8-4-6-10-14-32-20(2)30/h15-18H,3-14H2,1-2H3.
What are the key properties of S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate?
S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate has a molecular weight of 598.97 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate is sourced from PubChem (CID 102458687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).