1,3,5-trithiane-2-thiol

C3H6S4 — CID 22238753

IUPAC1,3,5-trithiane-2-thiol
SMILESSC1SCSCS1
InChIInChI=1S/C3H6S4/c4-3-6-1-5-2-7-3/h3-4H,1-2H2
InChIKeyZDAFARSZIGFEIU-UHFFFAOYSA-N
MW170.35 g/mol
LogP2.33
Rot. Bonds

About 1,3,5-trithiane-2-thiol

1,3,5-trithiane-2-thiol (PubChem CID 22238753) has the molecular formula C3H6S4 and a molecular weight of 170.35 g/mol. Its IUPAC name is 1,3,5-trithiane-2-thiol.

Molecular Properties

Compound Name1,3,5-trithiane-2-thiol
PubChem CID22238753
Molecular FormulaC3H6S4
Molecular Weight170.35 g/mol
Exact Mass169.94
IUPAC Name1,3,5-trithiane-2-thiol
SMILESSC1SCSCS1
InChIInChI=1S/C3H6S4/c4-3-6-1-5-2-7-3/h3-4H,1-2H2
InChIKeyZDAFARSZIGFEIU-UHFFFAOYSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3,5-trithiane-2-thiol?
The IUPAC name of 1,3,5-trithiane-2-thiol (CID 22238753) is 1,3,5-trithiane-2-thiol.
What is the SMILES notation for 1,3,5-trithiane-2-thiol?
The canonical SMILES for 1,3,5-trithiane-2-thiol is SC1SCSCS1.
What is the InChIKey of 1,3,5-trithiane-2-thiol?
The InChIKey is ZDAFARSZIGFEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6S4/c4-3-6-1-5-2-7-3/h3-4H,1-2H2.
What are the key properties of 1,3,5-trithiane-2-thiol?
1,3,5-trithiane-2-thiol has a molecular weight of 170.35 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trithiane-2-thiol is sourced from PubChem (CID 22238753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).