sodium 3-methylbutanethioate

C5H9NaOS — CID 173401093

IUPACsodium 3-methylbutanethioate
SMILESCC(C)CC([O-])=S.[Na+]
InChIInChI=1S/C5H10OS.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyHXNULBQEFKLSFI-UHFFFAOYSA-M
MW140.18 g/mol
LogP-2.28
Rot. Bonds2

About sodium 3-methylbutanethioate

sodium 3-methylbutanethioate (PubChem CID 173401093) has the molecular formula C5H9NaOS and a molecular weight of 140.18 g/mol. Its IUPAC name is sodium 3-methylbutanethioate.

Molecular Properties

Compound Namesodium 3-methylbutanethioate
PubChem CID173401093
Molecular FormulaC5H9NaOS
Molecular Weight140.18 g/mol
Exact Mass140.03
IUPAC Namesodium 3-methylbutanethioate
SMILESCC(C)CC([O-])=S.[Na+]
InChIInChI=1S/C5H10OS.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyHXNULBQEFKLSFI-UHFFFAOYSA-M
XLogP-2.28
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanethioyl chloride
CID 139604171
1-amino-5-methylhex-1-ene-3-thione
CID 174026432
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium 4-methyl-2-oxopentanoate
CID 3016698
sodium;2-methylpropan-1-ol;chloride
CID 172733950
sodium 6-methyl-4-oxoheptanoate
CID 140787939
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867
3-methylbutanamide
CID 87933309
2,8-dimethylnonane-4,5,6-trione
CID 141143930
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutanethioate?
The IUPAC name of sodium 3-methylbutanethioate (CID 173401093) is sodium 3-methylbutanethioate.
What is the SMILES notation for sodium 3-methylbutanethioate?
The canonical SMILES for sodium 3-methylbutanethioate is CC(C)CC([O-])=S.[Na+].
What is the InChIKey of sodium 3-methylbutanethioate?
The InChIKey is HXNULBQEFKLSFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10OS.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-methylbutanethioate?
sodium 3-methylbutanethioate has a molecular weight of 140.18 g/mol, XLogP of -2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutanethioate is sourced from PubChem (CID 173401093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).