2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole

C18H13FS10 — CID 102047359

IUPAC2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole
SMILESCCSC1=C(SCC)SC(=C2SC3=C(S2)SC(=C2Sc4ccc(F)cc4S2)S3)S1
InChIInChI=1S/C18H13FS10/c1-3-20-11-12(21-4-2)25-15(24-11)16-28-17-18(29-16)27-14(26-17)13-22-9-6-5-8(19)7-10(9)23-13/h5-7H,3-4H2,1-2H3
InChIKeyFBSWMDXSWLHGJB-UHFFFAOYSA-N
MW568.97 g/mol
LogP10.48
Rot. Bonds4

About 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole

2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole (PubChem CID 102047359) has the molecular formula C18H13FS10 and a molecular weight of 568.97 g/mol. Its IUPAC name is 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole.

Molecular Properties

Compound Name2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole
PubChem CID102047359
Molecular FormulaC18H13FS10
Molecular Weight568.97 g/mol
Exact Mass567.82
IUPAC Name2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole
SMILESCCSC1=C(SCC)SC(=C2SC3=C(S2)SC(=C2Sc4ccc(F)cc4S2)S3)S1
InChIInChI=1S/C18H13FS10/c1-3-20-11-12(21-4-2)25-15(24-11)16-28-17-18(29-16)27-14(26-17)13-22-9-6-5-8(19)7-10(9)23-13/h5-7H,3-4H2,1-2H3
InChIKeyFBSWMDXSWLHGJB-UHFFFAOYSA-N
XLogP10.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole?
The IUPAC name of 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole (CID 102047359) is 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole.
What is the SMILES notation for 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole?
The canonical SMILES for 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole is CCSC1=C(SCC)SC(=C2SC3=C(S2)SC(=C2Sc4ccc(F)cc4S2)S3)S1.
What is the InChIKey of 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole?
The InChIKey is FBSWMDXSWLHGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FS10/c1-3-20-11-12(21-4-2)25-15(24-11)16-28-17-18(29-16)27-14(26-17)13-22-9-6-5-8(19)7-10(9)23-13/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole?
2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole has a molecular weight of 568.97 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole is sourced from PubChem (CID 102047359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).