sodium 2-sulfanylpropan-2-olate

C3H7NaOS — CID 139771735

IUPACsodium 2-sulfanylpropan-2-olate
SMILESCC(C)([O-])S.[Na+]
InChIInChI=1S/C3H7OS.Na/c1-3(2,4)5;/h5H,1-2H3;/q-1;+1
InChIKeyFNLFSSOIPXHQQF-UHFFFAOYSA-N
MW114.14 g/mol
LogP-2.98
Rot. Bonds

About sodium 2-sulfanylpropan-2-olate

sodium 2-sulfanylpropan-2-olate (PubChem CID 139771735) has the molecular formula C3H7NaOS and a molecular weight of 114.14 g/mol. Its IUPAC name is sodium 2-sulfanylpropan-2-olate.

Molecular Properties

Compound Namesodium 2-sulfanylpropan-2-olate
PubChem CID139771735
Molecular FormulaC3H7NaOS
Molecular Weight114.14 g/mol
Exact Mass114.01
IUPAC Namesodium 2-sulfanylpropan-2-olate
SMILESCC(C)([O-])S.[Na+]
InChIInChI=1S/C3H7OS.Na/c1-3(2,4)5;/h5H,1-2H3;/q-1;+1
InChIKeyFNLFSSOIPXHQQF-UHFFFAOYSA-N
XLogP-2.98
TPSA23.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

sodium;benzene;2-methylpropan-2-olate
CID 174911995
cerium;hexakis(2-methylpropan-2-olate)
CID 160781573
triazanium;tris(2-methylpropan-2-olate)
CID 139799993
azane;2-methylpropane-2-thiol
CID 87874435
sodium tert-butanolate
CID 131726539
chromium(4+);tetrakis(2-methylpropan-2-olate)
CID 131715162
zinc;carbanide;2-methylpropane-2-thiol
CID 23299034
tris(2-methylpropan-2-olate);titanium(4+);hydroxide
CID 101188684
potassium;gold;2-methylpropan-2-olate
CID 174888257
CID 136915932
CID 136915932
potassium 1,1-dihydroxyethanolate
CID 142786674
2,2-dimethylpentane-3,3-dithiol
CID 129013904

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylpropan-2-olate?
The IUPAC name of sodium 2-sulfanylpropan-2-olate (CID 139771735) is sodium 2-sulfanylpropan-2-olate.
What is the SMILES notation for sodium 2-sulfanylpropan-2-olate?
The canonical SMILES for sodium 2-sulfanylpropan-2-olate is CC(C)([O-])S.[Na+].
What is the InChIKey of sodium 2-sulfanylpropan-2-olate?
The InChIKey is FNLFSSOIPXHQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7OS.Na/c1-3(2,4)5;/h5H,1-2H3;/q-1;+1.
What are the key properties of sodium 2-sulfanylpropan-2-olate?
sodium 2-sulfanylpropan-2-olate has a molecular weight of 114.14 g/mol, XLogP of -2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylpropan-2-olate is sourced from PubChem (CID 139771735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).