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

C5H8OS3 — CID 141049527

IUPAC[2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CS)S1
InChIInChI=1S/C5H8OS3/c6-1-4-3-8-5(2-7)9-4/h3,5-7H,1-2H2
InChIKeyKSFWGPPAGGDUMX-UHFFFAOYSA-N
MW180.32 g/mol
LogP1.56
Rot. Bonds2

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

[2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 141049527) has the molecular formula C5H8OS3 and a molecular weight of 180.32 g/mol. Its IUPAC name is [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol
PubChem CID141049527
Molecular FormulaC5H8OS3
Molecular Weight180.32 g/mol
Exact Mass179.97
IUPAC Name[2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CS)S1
InChIInChI=1S/C5H8OS3/c6-1-4-3-8-5(2-7)9-4/h3,5-7H,1-2H2
InChIKeyKSFWGPPAGGDUMX-UHFFFAOYSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,6-Dihydro-1,4-dithiin-2-yl)methanol
CID 10725505
(Z)-2,3-bis(methylsulfanyl)prop-2-en-1-ol
CID 12170649
2-Ethylsulfanylprop-2-en-1-ol
CID 13331381
[2-(1,3-Dithiol-2-yl)-1,3-dithiol-4-yl]methanol
CID 89647414
(2-Methyl-1,3-dithiol-4-yl)methanol
CID 141027770
1,3-Dithiol-4-ylmethanol
CID 141027784
S-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl] ethanethioate
CID 141049548
[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methanol
CID 141218175
(2,2-Dimethyl-1,3-dithiol-4-yl)methanol
CID 141500927
2-Propan-2-ylsulfanylprop-2-en-1-ol
CID 13331383
4-(Hydroxymethyl)-1,3-dithiole-2-thione
CID 15739925

Frequently Asked Questions

What is the IUPAC name of [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol (CID 141049527) is [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol is OCC1=CSC(CS)S1.
What is the InChIKey of [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is KSFWGPPAGGDUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS3/c6-1-4-3-8-5(2-7)9-4/h3,5-7H,1-2H2.
What are the key properties of [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol?
[2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 180.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfanylmethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).