[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol

C9H12OS4 — CID 134590229

IUPAC[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol
SMILESCCC1CS/C(=C2/SC=C(CO)S2)S1
InChIInChI=1S/C9H12OS4/c1-2-6-4-11-8(13-6)9-12-5-7(3-10)14-9/h5-6,10H,2-4H2,1H3/b9-8+
InChIKeyFGNUCNLBANJCKA-CMDGGOBGSA-N
MW264.46 g/mol
LogP3.69
Rot. Bonds2

About [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol

[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol (PubChem CID 134590229) has the molecular formula C9H12OS4 and a molecular weight of 264.46 g/mol. Its IUPAC name is [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol
PubChem CID134590229
Molecular FormulaC9H12OS4
Molecular Weight264.46 g/mol
Exact Mass263.98
IUPAC Name[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol
SMILESCCC1CS/C(=C2/SC=C(CO)S2)S1
InChIInChI=1S/C9H12OS4/c1-2-6-4-11-8(13-6)9-12-5-7(3-10)14-9/h5-6,10H,2-4H2,1H3/b9-8+
InChIKeyFGNUCNLBANJCKA-CMDGGOBGSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol (CID 134590229) is [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol is CCC1CS/C(=C2/SC=C(CO)S2)S1.
What is the InChIKey of [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol?
The InChIKey is FGNUCNLBANJCKA-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H12OS4/c1-2-6-4-11-8(13-6)9-12-5-7(3-10)14-9/h5-6,10H,2-4H2,1H3/b9-8+.
What are the key properties of [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol?
[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol has a molecular weight of 264.46 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 134590229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).