1,3,5-trithian-2-ylsulfanylmethanethiol

C4H8S5 — CID 22238746

IUPAC1,3,5-trithian-2-ylsulfanylmethanethiol
SMILESSCSC1SCSCS1
InChIInChI=1S/C4H8S5/c5-1-7-4-8-2-6-3-9-4/h4-5H,1-3H2
InChIKeyZXAGUDFLSVVXQJ-UHFFFAOYSA-N
MW216.44 g/mol
LogP3.02
Rot. Bonds2

About 1,3,5-trithian-2-ylsulfanylmethanethiol

1,3,5-trithian-2-ylsulfanylmethanethiol (PubChem CID 22238746) has the molecular formula C4H8S5 and a molecular weight of 216.44 g/mol. Its IUPAC name is 1,3,5-trithian-2-ylsulfanylmethanethiol.

Molecular Properties

Compound Name1,3,5-trithian-2-ylsulfanylmethanethiol
PubChem CID22238746
Molecular FormulaC4H8S5
Molecular Weight216.44 g/mol
Exact Mass215.92
IUPAC Name1,3,5-trithian-2-ylsulfanylmethanethiol
SMILESSCSC1SCSCS1
InChIInChI=1S/C4H8S5/c5-1-7-4-8-2-6-3-9-4/h4-5H,1-3H2
InChIKeyZXAGUDFLSVVXQJ-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trithian-2-ylsulfanylmethanethiol?
The IUPAC name of 1,3,5-trithian-2-ylsulfanylmethanethiol (CID 22238746) is 1,3,5-trithian-2-ylsulfanylmethanethiol.
What is the SMILES notation for 1,3,5-trithian-2-ylsulfanylmethanethiol?
The canonical SMILES for 1,3,5-trithian-2-ylsulfanylmethanethiol is SCSC1SCSCS1.
What is the InChIKey of 1,3,5-trithian-2-ylsulfanylmethanethiol?
The InChIKey is ZXAGUDFLSVVXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S5/c5-1-7-4-8-2-6-3-9-4/h4-5H,1-3H2.
What are the key properties of 1,3,5-trithian-2-ylsulfanylmethanethiol?
1,3,5-trithian-2-ylsulfanylmethanethiol has a molecular weight of 216.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trithian-2-ylsulfanylmethanethiol is sourced from PubChem (CID 22238746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).