sodium propane-2-thiolate

C3H7NaS — CID 3470666

IUPACsodium propane-2-thiolate
SMILESCC(C)[S-].[Na+]
InChIInChI=1S/C3H8S.Na/c1-3(2)4;/h3-4H,1-2H3;/q;+1/p-1
InChIKeyNQHKCHWQDDWQJR-UHFFFAOYSA-M
MW98.15 g/mol
LogP-2.05
Rot. Bonds

About sodium propane-2-thiolate

sodium propane-2-thiolate (PubChem CID 3470666) has the molecular formula C3H7NaS and a molecular weight of 98.15 g/mol. Its IUPAC name is sodium propane-2-thiolate.

Molecular Properties

Compound Namesodium propane-2-thiolate
PubChem CID3470666
Molecular FormulaC3H7NaS
Molecular Weight98.15 g/mol
Exact Mass98.02
IUPAC Namesodium propane-2-thiolate
SMILESCC(C)[S-].[Na+]
InChIInChI=1S/C3H8S.Na/c1-3(2)4;/h3-4H,1-2H3;/q;+1/p-1
InChIKeyNQHKCHWQDDWQJR-UHFFFAOYSA-M
XLogP-2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium propane-2-thiolate?
The IUPAC name of sodium propane-2-thiolate (CID 3470666) is sodium propane-2-thiolate.
What is the SMILES notation for sodium propane-2-thiolate?
The canonical SMILES for sodium propane-2-thiolate is CC(C)[S-].[Na+].
What is the InChIKey of sodium propane-2-thiolate?
The InChIKey is NQHKCHWQDDWQJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8S.Na/c1-3(2)4;/h3-4H,1-2H3;/q;+1/p-1.
What are the key properties of sodium propane-2-thiolate?
sodium propane-2-thiolate has a molecular weight of 98.15 g/mol, XLogP of -2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propane-2-thiolate is sourced from PubChem (CID 3470666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).