[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol

C9H12O2S4 — CID 141049648

IUPAC[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CC2SC=C(CO)S2)S1
InChIInChI=1S/C9H12O2S4/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h4-5,8-11H,1-3H2
InChIKeyLPCSETFKWXGUBS-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.66
Rot. Bonds4

About [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol

[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049648) has the molecular formula C9H12O2S4 and a molecular weight of 280.46 g/mol. Its IUPAC name is [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049648
Molecular FormulaC9H12O2S4
Molecular Weight280.46 g/mol
Exact Mass279.97
IUPAC Name[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CC2SC=C(CO)S2)S1
InChIInChI=1S/C9H12O2S4/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h4-5,8-11H,1-3H2
InChIKeyLPCSETFKWXGUBS-UHFFFAOYSA-N
XLogP2.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2'-Bi(1,3-dithiolylidene)]-4,4'-diyldimethanol
CID 11086659
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 10860335
{2-[4,5-Bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 71353975
[2-(1,3-Dithiol-2-ylidene)-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
CID 86178574
2-[4-(2-Hydroxyethylsulfanyl)butylsulfanyl]prop-2-en-1-ol
CID 21133536
{2-[4-(Hydroxymethyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 53947824
[2-(1,3-Dithiol-2-yl)-1,3-dithiol-4-yl]methanol
CID 89647414
[(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
[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
CID 134590622
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol (CID 141049648) is [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is LPCSETFKWXGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S4/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h4-5,8-11H,1-3H2.
What are the key properties of [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol?
[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 280.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).