[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol

C13H24O2S6 — CID 22602190

IUPAC[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(SCSC(C)C1SCC(CO)S1)C1SCC(CO)S1
InChIInChI=1S/C13H24O2S6/c1-8(12-16-5-10(3-14)20-12)18-7-19-9(2)13-17-6-11(4-15)21-13/h8-15H,3-7H2,1-2H3
InChIKeyVLYPCGCPKGNRGV-UHFFFAOYSA-N
MW404.74 g/mol
LogP3.52
Rot. Bonds8

About [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol

[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22602190) has the molecular formula C13H24O2S6 and a molecular weight of 404.74 g/mol. Its IUPAC name is [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22602190
Molecular FormulaC13H24O2S6
Molecular Weight404.74 g/mol
Exact Mass404.01
IUPAC Name[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(SCSC(C)C1SCC(CO)S1)C1SCC(CO)S1
InChIInChI=1S/C13H24O2S6/c1-8(12-16-5-10(3-14)20-12)18-7-19-9(2)13-17-6-11(4-15)21-13/h8-15H,3-7H2,1-2H3
InChIKeyVLYPCGCPKGNRGV-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-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-Butyl-1,3-dithiolan-4-yl)methanol
CID 12792468
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 15352108
[2-[2-[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methanol
CID 22601927
[2-[[4-(Sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol
CID 22601928
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
CID 22601938
[2-[4-[[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
CID 22601947
[2-[[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
CID 22601979
1-[2-[[4-(1-Hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol
CID 22601983
[2-[4-[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol
CID 22601985
[2-[[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol
CID 22602036
[2-[3-[[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
CID 22602056
[2-[1-[2-[1-[4-(Hydroxymethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanol
CID 22602109

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol (CID 22602190) is [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol is CC(SCSC(C)C1SCC(CO)S1)C1SCC(CO)S1.
What is the InChIKey of [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is VLYPCGCPKGNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S6/c1-8(12-16-5-10(3-14)20-12)18-7-19-9(2)13-17-6-11(4-15)21-13/h8-15H,3-7H2,1-2H3.
What are the key properties of [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol?
[2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 404.74 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).