4-(hydroxymethyl)-1,3-dithiole-2-thione

C4H4OS3 — CID 15739925

IUPAC4-(hydroxymethyl)-1,3-dithiole-2-thione
SMILESOCc1csc(=S)s1
InChIInChI=1S/C4H4OS3/c5-1-3-2-7-4(6)8-3/h2,5H,1H2
InChIKeyQHFQATPHRJNRGP-UHFFFAOYSA-N
MW164.28 g/mol
LogP2.03
Rot. Bonds1

About 4-(hydroxymethyl)-1,3-dithiole-2-thione

4-(hydroxymethyl)-1,3-dithiole-2-thione (PubChem CID 15739925) has the molecular formula C4H4OS3 and a molecular weight of 164.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,3-dithiole-2-thione
PubChem CID15739925
Molecular FormulaC4H4OS3
Molecular Weight164.28 g/mol
Exact Mass163.94
IUPAC Name4-(hydroxymethyl)-1,3-dithiole-2-thione
SMILESOCc1csc(=S)s1
InChIInChI=1S/C4H4OS3/c5-1-3-2-7-4(6)8-3/h2,5H,1H2
InChIKeyQHFQATPHRJNRGP-UHFFFAOYSA-N
XLogP2.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dithiole-4-methanol, 2-(1,3-dithiol-2-ylidene)-
CID 10900582
(Z)-2,3-bis(methylsulfanyl)prop-2-en-1-ol
CID 12170649
Bis(1-hydroxyprop-2-enylsulfanyl)methanethione
CID 88672612
1-Hydroxyprop-2-enylsulfanylmethanedithioic acid
CID 88672613
(2-Methyl-1,3-dithiol-4-yl)methanol
CID 141027770
1,3-Dithiol-4-ylmethanol
CID 141027784
[2-(Sulfanylmethyl)-1,3-dithiol-4-yl]methanol
CID 141049527
[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methanol
CID 141218175
(2,2-Dimethyl-1,3-dithiol-4-yl)methanol
CID 141500927
5-(Hydroxymethyl)-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 102119439

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1,3-dithiole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-1,3-dithiole-2-thione (CID 15739925) is 4-(hydroxymethyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-1,3-dithiole-2-thione is OCc1csc(=S)s1.
What is the InChIKey of 4-(hydroxymethyl)-1,3-dithiole-2-thione?
The InChIKey is QHFQATPHRJNRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4OS3/c5-1-3-2-7-4(6)8-3/h2,5H,1H2.
What are the key properties of 4-(hydroxymethyl)-1,3-dithiole-2-thione?
4-(hydroxymethyl)-1,3-dithiole-2-thione has a molecular weight of 164.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 15739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).