[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol

C9H16OS5 — CID 22601928

IUPAC[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CC2SCC(CS)S2)S1
InChIInChI=1S/C9H16OS5/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h6-11H,1-5H2
InChIKeyVESHJMMMRLIMMC-UHFFFAOYSA-N
MW300.56 g/mol
LogP2.65
Rot. Bonds4

About [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol

[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22601928) has the molecular formula C9H16OS5 and a molecular weight of 300.56 g/mol. Its IUPAC name is [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22601928
Molecular FormulaC9H16OS5
Molecular Weight300.56 g/mol
Exact Mass299.98
IUPAC Name[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CC2SCC(CS)S2)S1
InChIInChI=1S/C9H16OS5/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h6-11H,1-5H2
InChIKeyVESHJMMMRLIMMC-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol (CID 22601928) is [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CC2SCC(CS)S2)S1.
What is the InChIKey of [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is VESHJMMMRLIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS5/c10-2-6-4-12-8(14-6)1-9-13-5-7(3-11)15-9/h6-11H,1-5H2.
What are the key properties of [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol?
[2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 300.56 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22601928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).