sulfanyl 3-methylbutanoate

C5H10O2S — CID 22000008

IUPACsulfanyl 3-methylbutanoate
SMILESCC(C)CC(=O)OS
InChIInChI=1S/C5H10O2S/c1-4(2)3-5(6)7-8/h4,8H,3H2,1-2H3
InChIKeyKQYMNZQMFCINCL-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.42
Rot. Bonds2

About sulfanyl 3-methylbutanoate

sulfanyl 3-methylbutanoate (PubChem CID 22000008) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is sulfanyl 3-methylbutanoate.

Molecular Properties

Compound Namesulfanyl 3-methylbutanoate
PubChem CID22000008
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Namesulfanyl 3-methylbutanoate
SMILESCC(C)CC(=O)OS
InChIInChI=1S/C5H10O2S/c1-4(2)3-5(6)7-8/h4,8H,3H2,1-2H3
InChIKeyKQYMNZQMFCINCL-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-methylbutanoate?
The IUPAC name of sulfanyl 3-methylbutanoate (CID 22000008) is sulfanyl 3-methylbutanoate.
What is the SMILES notation for sulfanyl 3-methylbutanoate?
The canonical SMILES for sulfanyl 3-methylbutanoate is CC(C)CC(=O)OS.
What is the InChIKey of sulfanyl 3-methylbutanoate?
The InChIKey is KQYMNZQMFCINCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-4(2)3-5(6)7-8/h4,8H,3H2,1-2H3.
What are the key properties of sulfanyl 3-methylbutanoate?
sulfanyl 3-methylbutanoate has a molecular weight of 134.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-methylbutanoate is sourced from PubChem (CID 22000008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).