2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole

C14H12S12 — CID 101140182

IUPAC2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)S[13C](=C2SC(SC)=C(SC)S2)S3)S1
InChIInChI=1S/C14H12S12/c1-15-5-6(16-2)20-9(19-5)11-23-13-14(24-11)26-12(25-13)10-21-7(17-3)8(18-4)22-10/h1-4H3/i11+1
InChIKeyVLORDLPROPCFDY-KHWBWMQUSA-N
MW566.05 g/mol
LogP9.99
Rot. Bonds4

About 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole

2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 101140182) has the molecular formula C14H12S12 and a molecular weight of 566.05 g/mol. Its IUPAC name is 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

Compound Name2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole
PubChem CID101140182
Molecular FormulaC14H12S12
Molecular Weight566.05 g/mol
Exact Mass564.76
IUPAC Name2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)S[13C](=C2SC(SC)=C(SC)S2)S3)S1
InChIInChI=1S/C14H12S12/c1-15-5-6(16-2)20-9(19-5)11-23-13-14(24-11)26-12(25-13)10-21-7(17-3)8(18-4)22-10/h1-4H3/i11+1
InChIKeyVLORDLPROPCFDY-KHWBWMQUSA-N
XLogP9.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole?
The IUPAC name of 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole (CID 101140182) is 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole.
What is the SMILES notation for 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole?
The canonical SMILES for 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole is CSC1=C(SC)SC(=C2SC3=C(S2)S[13C](=C2SC(SC)=C(SC)S2)S3)S1.
What is the InChIKey of 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole?
The InChIKey is VLORDLPROPCFDY-KHWBWMQUSA-N. The full InChI is InChI=1S/C14H12S12/c1-15-5-6(16-2)20-9(19-5)11-23-13-14(24-11)26-12(25-13)10-21-7(17-3)8(18-4)22-10/h1-4H3/i11+1.
What are the key properties of 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole?
2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 566.05 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-(213C)[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 101140182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).