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

C8H10O2S4 — CID 134590622

IUPAC[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
SMILESOCC1=CS/C(=C2/SCC(CO)S2)S1
InChIInChI=1S/C8H10O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3,6,9-10H,1-2,4H2/b8-7+
InChIKeyJZPCNDZBCVPMQR-BQYQJAHWSA-N
MW266.43 g/mol
LogP2.27
Rot. Bonds2

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

[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol (PubChem CID 134590622) has the molecular formula C8H10O2S4 and a molecular weight of 266.43 g/mol. Its IUPAC name is [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
PubChem CID134590622
Molecular FormulaC8H10O2S4
Molecular Weight266.43 g/mol
Exact Mass265.96
IUPAC Name[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
SMILESOCC1=CS/C(=C2/SCC(CO)S2)S1
InChIInChI=1S/C8H10O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3,6,9-10H,1-2,4H2/b8-7+
InChIKeyJZPCNDZBCVPMQR-BQYQJAHWSA-N
XLogP2.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2,2'-Bi(1,3-dithiolylidene)]-4,4'-diyldimethanol
CID 11086659
{2-[4,5-Bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 71353975
{2-[4-(Hydroxymethyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 53947824
[(2E)-2-(4-ethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 122543875
[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 134590229
[2-[3-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049373
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049375
[2-[4-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol
CID 141049385
[2-[4-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049386
[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049479
[2-[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049553
[2-[3-[2-[3-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol
CID 141049598

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol (CID 134590622) is [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol is OCC1=CS/C(=C2/SCC(CO)S2)S1.
What is the InChIKey of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol?
The InChIKey is JZPCNDZBCVPMQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H10O2S4/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3,6,9-10H,1-2,4H2/b8-7+.
What are the key properties of [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol?
[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol has a molecular weight of 266.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 134590622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).