thiolan-2-ylmethylcarbamodithioic acid

C6H11NS3 — CID 91296237

IUPACthiolan-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1CCCS1
InChIInChI=1S/C6H11NS3/c8-6(9)7-4-5-2-1-3-10-5/h5H,1-4H2,(H2,7,8,9)
InChIKeyBPXLPCAADIWFMU-UHFFFAOYSA-N
MW193.36 g/mol
LogP1.69
Rot. Bonds2

About thiolan-2-ylmethylcarbamodithioic acid

thiolan-2-ylmethylcarbamodithioic acid (PubChem CID 91296237) has the molecular formula C6H11NS3 and a molecular weight of 193.36 g/mol. Its IUPAC name is thiolan-2-ylmethylcarbamodithioic acid.

Molecular Properties

Compound Namethiolan-2-ylmethylcarbamodithioic acid
PubChem CID91296237
Molecular FormulaC6H11NS3
Molecular Weight193.36 g/mol
Exact Mass193.01
IUPAC Namethiolan-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1CCCS1
InChIInChI=1S/C6H11NS3/c8-6(9)7-4-5-2-1-3-10-5/h5H,1-4H2,(H2,7,8,9)
InChIKeyBPXLPCAADIWFMU-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiolan-2-ylmethylcarbamodithioic acid?
The IUPAC name of thiolan-2-ylmethylcarbamodithioic acid (CID 91296237) is thiolan-2-ylmethylcarbamodithioic acid.
What is the SMILES notation for thiolan-2-ylmethylcarbamodithioic acid?
The canonical SMILES for thiolan-2-ylmethylcarbamodithioic acid is S=C(S)NCC1CCCS1.
What is the InChIKey of thiolan-2-ylmethylcarbamodithioic acid?
The InChIKey is BPXLPCAADIWFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS3/c8-6(9)7-4-5-2-1-3-10-5/h5H,1-4H2,(H2,7,8,9).
What are the key properties of thiolan-2-ylmethylcarbamodithioic acid?
thiolan-2-ylmethylcarbamodithioic acid has a molecular weight of 193.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-ylmethylcarbamodithioic acid is sourced from PubChem (CID 91296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).