2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid

C9H8O2S6 — CID 177479737

IUPAC2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid
SMILESCSC1=CS/C(=C2\SC=C(SCC(=O)O)S2)S1
InChIInChI=1S/C9H8O2S6/c1-12-6-3-14-8(16-6)9-15-4-7(17-9)13-2-5(10)11/h3-4H,2H2,1H3,(H,10,11)/b9-8-
InChIKeyYVLCVEDHLAKQDZ-HJWRWDBZSA-N
MW340.56 g/mol
LogP4.85
Rot. Bonds4

About 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid

2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid (PubChem CID 177479737) has the molecular formula C9H8O2S6 and a molecular weight of 340.56 g/mol. Its IUPAC name is 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid
PubChem CID177479737
Molecular FormulaC9H8O2S6
Molecular Weight340.56 g/mol
Exact Mass339.88
IUPAC Name2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid
SMILESCSC1=CS/C(=C2\SC=C(SCC(=O)O)S2)S1
InChIInChI=1S/C9H8O2S6/c1-12-6-3-14-8(16-6)9-15-4-7(17-9)13-2-5(10)11/h3-4H,2H2,1H3,(H,10,11)/b9-8-
InChIKeyYVLCVEDHLAKQDZ-HJWRWDBZSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid (CID 177479737) is 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid is CSC1=CS/C(=C2\SC=C(SCC(=O)O)S2)S1.
What is the InChIKey of 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid?
The InChIKey is YVLCVEDHLAKQDZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H8O2S6/c1-12-6-3-14-8(16-6)9-15-4-7(17-9)13-2-5(10)11/h3-4H,2H2,1H3,(H,10,11)/b9-8-.
What are the key properties of 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid?
2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid has a molecular weight of 340.56 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]acetic acid is sourced from PubChem (CID 177479737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).