1,3-dithiolan-4-ylmethanediol

C4H8O2S2 — CID 87304017

IUPAC1,3-dithiolan-4-ylmethanediol
SMILESOC(O)C1CSCS1
InChIInChI=1S/C4H8O2S2/c5-4(6)3-1-7-2-8-3/h3-6H,1-2H2
InChIKeyONTISWANPBXBTL-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.10
Rot. Bonds1

About 1,3-dithiolan-4-ylmethanediol

1,3-dithiolan-4-ylmethanediol (PubChem CID 87304017) has the molecular formula C4H8O2S2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,3-dithiolan-4-ylmethanediol.

Molecular Properties

Compound Name1,3-dithiolan-4-ylmethanediol
PubChem CID87304017
Molecular FormulaC4H8O2S2
Molecular Weight152.24 g/mol
Exact Mass152.00
IUPAC Name1,3-dithiolan-4-ylmethanediol
SMILESOC(O)C1CSCS1
InChIInChI=1S/C4H8O2S2/c5-4(6)3-1-7-2-8-3/h3-6H,1-2H2
InChIKeyONTISWANPBXBTL-UHFFFAOYSA-N
XLogP0.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithiolane-4-methanol
CID 22147
1,3-Dithiolan-2-ylmethanediol
CID 5252918
2-(1,3-Dithiolan-2-yl)ethanol
CID 12080997
2-(1,3-Dithiolan-4-yl)ethanol
CID 20365728
[2-(Hydroxymethyl)-1,3-dithiolan-4-yl]methanol
CID 22237263
Dithiolan-3-ylmethanediol
CID 57210140
3-Methylsulfanylpropane-1,1-diol
CID 57256724
[5-(Hydroxymethyl)-1,3-dithiolan-4-yl]methanol
CID 57871000
CID 60090438
CID 60090438
4-(Hydroxymethyl)-1,3-dithiolan-2-one
CID 85839817
2,2,4-Tris(methylsulfanyl)butane-1,1-diol
CID 89115447
(3-Methylidene-1,3-dithiolan-4-yl)methanol
CID 140124383

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-4-ylmethanediol?
The IUPAC name of 1,3-dithiolan-4-ylmethanediol (CID 87304017) is 1,3-dithiolan-4-ylmethanediol.
What is the SMILES notation for 1,3-dithiolan-4-ylmethanediol?
The canonical SMILES for 1,3-dithiolan-4-ylmethanediol is OC(O)C1CSCS1.
What is the InChIKey of 1,3-dithiolan-4-ylmethanediol?
The InChIKey is ONTISWANPBXBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2/c5-4(6)3-1-7-2-8-3/h3-6H,1-2H2.
What are the key properties of 1,3-dithiolan-4-ylmethanediol?
1,3-dithiolan-4-ylmethanediol has a molecular weight of 152.24 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-4-ylmethanediol is sourced from PubChem (CID 87304017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).