2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione

C14H10O2S4 — CID 2332991

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione
SMILESCSC1=C(SC)SC(=C2C(=O)c3ccccc3C2=O)S1
InChIInChI=1S/C14H10O2S4/c1-17-13-14(18-2)20-12(19-13)9-10(15)7-5-3-4-6-8(7)11(9)16/h3-6H,1-2H3
InChIKeyYUSSLPUXPSXFIR-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.61
Rot. Bonds2

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione (PubChem CID 2332991) has the molecular formula C14H10O2S4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione
PubChem CID2332991
Molecular FormulaC14H10O2S4
Molecular Weight338.50 g/mol
Exact Mass337.96
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione
SMILESCSC1=C(SC)SC(=C2C(=O)c3ccccc3C2=O)S1
InChIInChI=1S/C14H10O2S4/c1-17-13-14(18-2)20-12(19-13)9-10(15)7-5-3-4-6-8(7)11(9)16/h3-6H,1-2H3
InChIKeyYUSSLPUXPSXFIR-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione
CID 122203412
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
CID 821563
2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
CID 101362899
2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione
CID 58659846
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
(4aS,10aR)-2,3-bis(methylsulfanyl)-4a,10a-dihydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 134868606
anthracene-1,2,4,9,10-pentone
CID 68577943
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
phenanthrene-9,10-dione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione (CID 2332991) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione is CSC1=C(SC)SC(=C2C(=O)c3ccccc3C2=O)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione?
The InChIKey is YUSSLPUXPSXFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S4/c1-17-13-14(18-2)20-12(19-13)9-10(15)7-5-3-4-6-8(7)11(9)16/h3-6H,1-2H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione has a molecular weight of 338.50 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione is sourced from PubChem (CID 2332991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).