sodium thiolan-3-ylmethanethiolate

C5H9NaS2 — CID 20706984

IUPACsodium thiolan-3-ylmethanethiolate
SMILES[Na+].[S-]CC1CCSC1
InChIInChI=1S/C5H10S2.Na/c6-3-5-1-2-7-4-5;/h5-6H,1-4H2;/q;+1/p-1
InChIKeyYDOZHMSZXAMUAD-UHFFFAOYSA-M
MW156.25 g/mol
LogP-1.71
Rot. Bonds1

About sodium thiolan-3-ylmethanethiolate

sodium thiolan-3-ylmethanethiolate (PubChem CID 20706984) has the molecular formula C5H9NaS2 and a molecular weight of 156.25 g/mol. Its IUPAC name is sodium thiolan-3-ylmethanethiolate.

Molecular Properties

Compound Namesodium thiolan-3-ylmethanethiolate
PubChem CID20706984
Molecular FormulaC5H9NaS2
Molecular Weight156.25 g/mol
Exact Mass156.00
IUPAC Namesodium thiolan-3-ylmethanethiolate
SMILES[Na+].[S-]CC1CCSC1
InChIInChI=1S/C5H10S2.Na/c6-3-5-1-2-7-4-5;/h5-6H,1-4H2;/q;+1/p-1
InChIKeyYDOZHMSZXAMUAD-UHFFFAOYSA-M
XLogP-1.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(thiolan-3-yl)methanamine;molecular hydrogen
CID 145167793
3-(2,2-dimethylpropyl)thiolane
CID 58797584
thiolan-3-ylmethylcyanamide
CID 107295841
1-cyclohexyl-N-(thiolan-3-ylmethyl)methanamine
CID 107131394
1,1-dimethyl-2-(thiolan-3-ylmethyl)hydrazine
CID 107132348
(3S)-3-(2-methylpropyl)thiolane
CID 89392788
2,2-dimethyl-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131923
1-(thiolan-3-yl)propan-2-one
CID 82651393
3-(2-methylprop-2-enyl)thiolane
CID 89152874
4-(thiolan-3-ylmethylamino)cyclohexan-1-ol
CID 107131200
1-cyclopropyl-2-methoxy-N-(thiolan-3-ylmethyl)ethanamine
CID 107166673
3-methyl-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107131174

Frequently Asked Questions

What is the IUPAC name of sodium thiolan-3-ylmethanethiolate?
The IUPAC name of sodium thiolan-3-ylmethanethiolate (CID 20706984) is sodium thiolan-3-ylmethanethiolate.
What is the SMILES notation for sodium thiolan-3-ylmethanethiolate?
The canonical SMILES for sodium thiolan-3-ylmethanethiolate is [Na+].[S-]CC1CCSC1.
What is the InChIKey of sodium thiolan-3-ylmethanethiolate?
The InChIKey is YDOZHMSZXAMUAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10S2.Na/c6-3-5-1-2-7-4-5;/h5-6H,1-4H2;/q;+1/p-1.
What are the key properties of sodium thiolan-3-ylmethanethiolate?
sodium thiolan-3-ylmethanethiolate has a molecular weight of 156.25 g/mol, XLogP of -1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium thiolan-3-ylmethanethiolate is sourced from PubChem (CID 20706984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).