2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole

C18H21NO2S6 — CID 71441128

IUPAC2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3ccc([N+](=O)[O-])cc3S2)S1
InChIInChI=1S/C18H21NO2S6/c1-3-5-9-22-15-16(23-10-6-4-2)27-18(26-15)17-24-13-8-7-12(19(20)21)11-14(13)25-17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyOIIXPNHLKMDGJP-UHFFFAOYSA-N
MW475.77 g/mol
LogP8.59
Rot. Bonds9

About 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole

2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole (PubChem CID 71441128) has the molecular formula C18H21NO2S6 and a molecular weight of 475.77 g/mol. Its IUPAC name is 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole.

Molecular Properties

Compound Name2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
PubChem CID71441128
Molecular FormulaC18H21NO2S6
Molecular Weight475.77 g/mol
Exact Mass474.99
IUPAC Name2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3ccc([N+](=O)[O-])cc3S2)S1
InChIInChI=1S/C18H21NO2S6/c1-3-5-9-22-15-16(23-10-6-4-2)27-18(26-15)17-24-13-8-7-12(19(20)21)11-14(13)25-17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyOIIXPNHLKMDGJP-UHFFFAOYSA-N
XLogP8.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
CID 102272090
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide
CID 88897546
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole?
The IUPAC name of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole (CID 71441128) is 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole.
What is the SMILES notation for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole?
The canonical SMILES for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole is CCCCSC1=C(SCCCC)SC(=C2Sc3ccc([N+](=O)[O-])cc3S2)S1.
What is the InChIKey of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole?
The InChIKey is OIIXPNHLKMDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S6/c1-3-5-9-22-15-16(23-10-6-4-2)27-18(26-15)17-24-13-8-7-12(19(20)21)11-14(13)25-17/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole?
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole has a molecular weight of 475.77 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole is sourced from PubChem (CID 71441128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).