7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C40H54O4S10 — CID 101222005

IUPAC7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCSC1=C(SCCCCC)SC(=Cc2sc(-c3sc(C=C4SC(SCCCCC)=C(SCCCCC)S4)c4c3OCCO4)c3c2OCCO3)S1
InChIInChI=1S/C40H54O4S10/c1-5-9-13-21-45-37-38(46-22-14-10-6-2)52-29(51-37)25-27-31-33(43-19-17-41-31)35(49-27)36-34-32(42-18-20-44-34)28(50-36)26-30-53-39(47-23-15-11-7-3)40(54-30)48-24-16-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyRVRGTFOUUKTANF-UHFFFAOYSA-N
MW919.54 g/mol
LogP16.52
Rot. Bonds23

About 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 101222005) has the molecular formula C40H54O4S10 and a molecular weight of 919.54 g/mol. Its IUPAC name is 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID101222005
Molecular FormulaC40H54O4S10
Molecular Weight919.54 g/mol
Exact Mass918.12
IUPAC Name7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCSC1=C(SCCCCC)SC(=Cc2sc(-c3sc(C=C4SC(SCCCCC)=C(SCCCCC)S4)c4c3OCCO4)c3c2OCCO3)S1
InChIInChI=1S/C40H54O4S10/c1-5-9-13-21-45-37-38(46-22-14-10-6-2)52-29(51-37)25-27-31-33(43-19-17-41-31)35(49-27)36-34-32(42-18-20-44-34)28(50-36)26-30-53-39(47-23-15-11-7-3)40(54-30)48-24-16-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyRVRGTFOUUKTANF-UHFFFAOYSA-N
XLogP16.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.54
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Related Compounds

2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
CID 3117137
5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 122223037
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
CID 102046326

Frequently Asked Questions

What is the IUPAC name of 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 101222005) is 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCSC1=C(SCCCCC)SC(=Cc2sc(-c3sc(C=C4SC(SCCCCC)=C(SCCCCC)S4)c4c3OCCO4)c3c2OCCO3)S1.
What is the InChIKey of 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is RVRGTFOUUKTANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O4S10/c1-5-9-13-21-45-37-38(46-22-14-10-6-2)52-29(51-37)25-27-31-33(43-19-17-41-31)35(49-27)36-34-32(42-18-20-44-34)28(50-36)26-30-53-39(47-23-15-11-7-3)40(54-30)48-24-16-12-8-4/h25-26H,5-24H2,1-4H3.
What are the key properties of 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 919.54 g/mol, XLogP of 16.52, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-5-[7-[[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 101222005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).