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

C12H22O2S4 — CID 22601985

IUPAC[2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CCCCC2SCC(CO)S2)S1
InChIInChI=1S/C12H22O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h9-14H,1-8H2
InChIKeyDJSWUGPWWOQCQZ-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.88
Rot. Bonds7

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

[2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22601985) has the molecular formula C12H22O2S4 and a molecular weight of 326.57 g/mol. Its IUPAC name is [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22601985
Molecular FormulaC12H22O2S4
Molecular Weight326.57 g/mol
Exact Mass326.05
IUPAC Name[2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CCCCC2SCC(CO)S2)S1
InChIInChI=1S/C12H22O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h9-14H,1-8H2
InChIKeyDJSWUGPWWOQCQZ-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol (CID 22601985) is [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CCCCC2SCC(CO)S2)S1.
What is the InChIKey of [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is DJSWUGPWWOQCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S4/c13-5-9-7-15-11(17-9)3-1-2-4-12-16-8-10(6-14)18-12/h9-14H,1-8H2.
What are the key properties of [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol?
[2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 326.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]butyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22601985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).