[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid

C12H20O4S2 — CID 101363686

IUPAC[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid
SMILESO=S(O)CC1(S(=O)(=O)CC2=CCCC2)CCCC1
InChIInChI=1S/C12H20O4S2/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11/h5H,1-4,6-10H2,(H,13,14)
InChIKeyPVBJTNZBMCMTEF-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.05
Rot. Bonds5

About [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid

[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid (PubChem CID 101363686) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid.

Molecular Properties

Compound Name[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid
PubChem CID101363686
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid
SMILESO=S(O)CC1(S(=O)(=O)CC2=CCCC2)CCCC1
InChIInChI=1S/C12H20O4S2/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11/h5H,1-4,6-10H2,(H,13,14)
InChIKeyPVBJTNZBMCMTEF-UHFFFAOYSA-N
XLogP2.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid?
The IUPAC name of [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid (CID 101363686) is [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid.
What is the SMILES notation for [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid?
The canonical SMILES for [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid is O=S(O)CC1(S(=O)(=O)CC2=CCCC2)CCCC1.
What is the InChIKey of [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid?
The InChIKey is PVBJTNZBMCMTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c13-17(14)10-12(7-3-4-8-12)18(15,16)9-11-5-1-2-6-11/h5H,1-4,6-10H2,(H,13,14).
What are the key properties of [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid?
[1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid has a molecular weight of 292.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopenten-1-ylmethylsulfonyl)cyclopentyl]methanesulfinic acid is sourced from PubChem (CID 101363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).