(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

C7H8O2S5 — CID 14250612

IUPAC(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOC[C@H]1Sc2sc(=S)sc2S[C@@H]1CO
InChIInChI=1S/C7H8O2S5/c8-1-3-4(2-9)12-6-5(11-3)13-7(10)14-6/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
InChIKeyKLAJPKOFFXKFIA-QWWZWVQMSA-N
MW284.47 g/mol
LogP2.46
Rot. Bonds2

About (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (PubChem CID 14250612) has the molecular formula C7H8O2S5 and a molecular weight of 284.47 g/mol. Its IUPAC name is (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.

Molecular Properties

Compound Name(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
PubChem CID14250612
Molecular FormulaC7H8O2S5
Molecular Weight284.47 g/mol
Exact Mass283.91
IUPAC Name(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESOC[C@H]1Sc2sc(=S)sc2S[C@@H]1CO
InChIInChI=1S/C7H8O2S5/c8-1-3-4(2-9)12-6-5(11-3)13-7(10)14-6/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
InChIKeyKLAJPKOFFXKFIA-QWWZWVQMSA-N
XLogP2.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(Hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
CID 15369474
(5R)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 1898323
(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 1898324
5-(Hydroxymethyl)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 2865079
[(5R,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635435
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 74074260
5-(2-Hydroxyethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 85850068
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101064872
[(5S,6S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101512658
[(5S,6S)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 122383911
[(5R,6R)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 122383912

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The IUPAC name of (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (CID 14250612) is (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.
What is the SMILES notation for (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The canonical SMILES for (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is OC[C@H]1Sc2sc(=S)sc2S[C@@H]1CO.
What is the InChIKey of (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The InChIKey is KLAJPKOFFXKFIA-QWWZWVQMSA-N. The full InChI is InChI=1S/C7H8O2S5/c8-1-3-4(2-9)12-6-5(11-3)13-7(10)14-6/h3-4,8-9H,1-2H2/t3-,4-/m1/s1.
What are the key properties of (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione has a molecular weight of 284.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is sourced from PubChem (CID 14250612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).