2-acetyl-2-sulfanylpentanoate

C7H11O3S- — CID 23220781

IUPAC2-acetyl-2-sulfanylpentanoate
SMILESCCCC(S)(C(C)=O)C(=O)[O-]
InChIInChI=1S/C7H12O3S/c1-3-4-7(11,5(2)8)6(9)10/h11H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyIPLBFJVLLGMPCD-UHFFFAOYSA-M
MW175.23 g/mol
LogP-0.21
Rot. Bonds4

About 2-acetyl-2-sulfanylpentanoate

2-acetyl-2-sulfanylpentanoate (PubChem CID 23220781) has the molecular formula C7H11O3S- and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-acetyl-2-sulfanylpentanoate.

Molecular Properties

Compound Name2-acetyl-2-sulfanylpentanoate
PubChem CID23220781
Molecular FormulaC7H11O3S-
Molecular Weight175.23 g/mol
Exact Mass175.04
IUPAC Name2-acetyl-2-sulfanylpentanoate
SMILESCCCC(S)(C(C)=O)C(=O)[O-]
InChIInChI=1S/C7H12O3S/c1-3-4-7(11,5(2)8)6(9)10/h11H,3-4H2,1-2H3,(H,9,10)/p-1
InChIKeyIPLBFJVLLGMPCD-UHFFFAOYSA-M
XLogP-0.21
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-sulfanylpentanoate
CID 20849030
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
silver 2,2-dimethylpentanoate
CID 121375132
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
2-ethyl-2-hydroxypentanoate
CID 18183072
2,2-dichlorohexanoate
CID 7157015
3-fluoro-3-methylhexan-2-one
CID 157210993
3,3-difluorohexan-2-one;ethane
CID 144710349
disodium;2-propan-2-yl-2-propylpropanedioate
CID 139411756
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
CID 170847809
CID 170847809
silver 2-methyl-2-propylhexanoate
CID 175204967

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-sulfanylpentanoate?
The IUPAC name of 2-acetyl-2-sulfanylpentanoate (CID 23220781) is 2-acetyl-2-sulfanylpentanoate.
What is the SMILES notation for 2-acetyl-2-sulfanylpentanoate?
The canonical SMILES for 2-acetyl-2-sulfanylpentanoate is CCCC(S)(C(C)=O)C(=O)[O-].
What is the InChIKey of 2-acetyl-2-sulfanylpentanoate?
The InChIKey is IPLBFJVLLGMPCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3S/c1-3-4-7(11,5(2)8)6(9)10/h11H,3-4H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-acetyl-2-sulfanylpentanoate?
2-acetyl-2-sulfanylpentanoate has a molecular weight of 175.23 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-sulfanylpentanoate is sourced from PubChem (CID 23220781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).