5-(sulfanylmethyl)oxolane-2-carboxylic acid

C6H10O3S — CID 62298704

IUPAC5-(sulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS)O1
InChIInChI=1S/C6H10O3S/c7-6(8)5-2-1-4(3-10)9-5/h4-5,10H,1-3H2,(H,7,8)
InChIKeyGAIOMXOTOPMODV-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.55
Rot. Bonds2

About 5-(sulfanylmethyl)oxolane-2-carboxylic acid

5-(sulfanylmethyl)oxolane-2-carboxylic acid (PubChem CID 62298704) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 5-(sulfanylmethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(sulfanylmethyl)oxolane-2-carboxylic acid
PubChem CID62298704
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name5-(sulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS)O1
InChIInChI=1S/C6H10O3S/c7-6(8)5-2-1-4(3-10)9-5/h4-5,10H,1-3H2,(H,7,8)
InChIKeyGAIOMXOTOPMODV-UHFFFAOYSA-N
XLogP0.55
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R)-5-prop-2-ynyloxolane-2-carboxylic acid
CID 175215996
(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
CID 118169167
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
CID 62300127
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-(propan-2-ylsulfinylmethyl)oxolane-2-carboxylic acid
CID 62301023
5-(cyclohexylmethoxymethyl)oxolane-2-carboxylic acid
CID 55067862
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 79180651
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044

Frequently Asked Questions

What is the IUPAC name of 5-(sulfanylmethyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(sulfanylmethyl)oxolane-2-carboxylic acid (CID 62298704) is 5-(sulfanylmethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(sulfanylmethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(sulfanylmethyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(CS)O1.
What is the InChIKey of 5-(sulfanylmethyl)oxolane-2-carboxylic acid?
The InChIKey is GAIOMXOTOPMODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-6(8)5-2-1-4(3-10)9-5/h4-5,10H,1-3H2,(H,7,8).
What are the key properties of 5-(sulfanylmethyl)oxolane-2-carboxylic acid?
5-(sulfanylmethyl)oxolane-2-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(sulfanylmethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 62298704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).