2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole

C20H26Br2S7 — CID 139195535

IUPAC2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3c(Br)sc(Br)c3S2)S1
InChIInChI=1S/C20H26Br2S7/c1-3-5-7-9-11-23-17-18(24-12-10-8-6-4-2)29-20(28-17)19-25-13-14(26-19)16(22)27-15(13)21/h3-12H2,1-2H3
InChIKeyOUDJVTLQINMPAH-UHFFFAOYSA-N
MW650.71 g/mol
LogP11.83
Rot. Bonds12

About 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole

2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole (PubChem CID 139195535) has the molecular formula C20H26Br2S7 and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole.

Molecular Properties

Compound Name2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
PubChem CID139195535
Molecular FormulaC20H26Br2S7
Molecular Weight650.71 g/mol
Exact Mass647.84
IUPAC Name2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3c(Br)sc(Br)c3S2)S1
InChIInChI=1S/C20H26Br2S7/c1-3-5-7-9-11-23-17-18(24-12-10-8-6-4-2)29-20(28-17)19-25-13-14(26-19)16(22)27-15(13)21/h3-12H2,1-2H3
InChIKeyOUDJVTLQINMPAH-UHFFFAOYSA-N
XLogP11.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
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
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[3-[[2-(1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 101356004
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
CID 101253027

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole?
The IUPAC name of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole (CID 139195535) is 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole.
What is the SMILES notation for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole?
The canonical SMILES for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole is CCCCCCSC1=C(SCCCCCC)SC(=C2Sc3c(Br)sc(Br)c3S2)S1.
What is the InChIKey of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole?
The InChIKey is OUDJVTLQINMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Br2S7/c1-3-5-7-9-11-23-17-18(24-12-10-8-6-4-2)29-20(28-17)19-25-13-14(26-19)16(22)27-15(13)21/h3-12H2,1-2H3.
What are the key properties of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole?
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole has a molecular weight of 650.71 g/mol, XLogP of 11.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole is sourced from PubChem (CID 139195535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).