1,3-dithiane-2-carbothioic S-acid

C5H8OS3 — CID 57230708

IUPAC1,3-dithiane-2-carbothioic S-acid
SMILESO=C(S)C1SCCCS1
InChIInChI=1S/C5H8OS3/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
InChIKeyRIJNCZFNQUHEPC-UHFFFAOYSA-N
MW180.32 g/mol
LogP1.64
Rot. Bonds1

About 1,3-dithiane-2-carbothioic S-acid

1,3-dithiane-2-carbothioic S-acid (PubChem CID 57230708) has the molecular formula C5H8OS3 and a molecular weight of 180.32 g/mol. Its IUPAC name is 1,3-dithiane-2-carbothioic S-acid.

Molecular Properties

Compound Name1,3-dithiane-2-carbothioic S-acid
PubChem CID57230708
Molecular FormulaC5H8OS3
Molecular Weight180.32 g/mol
Exact Mass179.97
IUPAC Name1,3-dithiane-2-carbothioic S-acid
SMILESO=C(S)C1SCCCS1
InChIInChI=1S/C5H8OS3/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
InChIKeyRIJNCZFNQUHEPC-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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-dithiane-2-carbothioic S-acid?
The IUPAC name of 1,3-dithiane-2-carbothioic S-acid (CID 57230708) is 1,3-dithiane-2-carbothioic S-acid.
What is the SMILES notation for 1,3-dithiane-2-carbothioic S-acid?
The canonical SMILES for 1,3-dithiane-2-carbothioic S-acid is O=C(S)C1SCCCS1.
What is the InChIKey of 1,3-dithiane-2-carbothioic S-acid?
The InChIKey is RIJNCZFNQUHEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS3/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7).
What are the key properties of 1,3-dithiane-2-carbothioic S-acid?
1,3-dithiane-2-carbothioic S-acid has a molecular weight of 180.32 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane-2-carbothioic S-acid is sourced from PubChem (CID 57230708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).