2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid

C10H18O5S — CID 61130646

IUPAC2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-15-5-2-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyBHMGRGJQXLUGLH-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.55
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid (PubChem CID 61130646) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid
PubChem CID61130646
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid
SMILESCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-15-5-2-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyBHMGRGJQXLUGLH-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491507
4-Butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
CID 54955975
2-(1,1-Dioxothiolan-3-yl)-4-methoxybutanoic acid
CID 61129123
2-(1,1-Dioxothiolan-3-yl)pentanoic acid
CID 61129315
2-(1,1-Dioxothiolan-3-yl)-4-ethoxybutanoic acid
CID 61129508
2-(1,1-Dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
CID 61484436
2-(1,1-Dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid
CID 62385348
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
3-(3-Methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991839
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-methoxypentanoic acid
CID 79418100
2-(1,1-Dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid
CID 79418678

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid (CID 61130646) is 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid is COCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid?
The InChIKey is BHMGRGJQXLUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-15-5-2-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-methoxypentanoic acid is sourced from PubChem (CID 61130646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).