1,1-dioxo-4-pentylsulfinylthiolan-3-ol

C9H18O4S2 — CID 3053237

IUPAC1,1-dioxo-4-pentylsulfinylthiolan-3-ol
SMILESCCCCCS(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O4S2/c1-2-3-4-5-14(11)9-7-15(12,13)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyDGXFVMKGRMYZAD-UHFFFAOYSA-N
MW254.37 g/mol
LogP0.08
Rot. Bonds5

About 1,1-dioxo-4-pentylsulfinylthiolan-3-ol

1,1-dioxo-4-pentylsulfinylthiolan-3-ol (PubChem CID 3053237) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1,1-dioxo-4-pentylsulfinylthiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-pentylsulfinylthiolan-3-ol
PubChem CID3053237
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name1,1-dioxo-4-pentylsulfinylthiolan-3-ol
SMILESCCCCCS(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O4S2/c1-2-3-4-5-14(11)9-7-15(12,13)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyDGXFVMKGRMYZAD-UHFFFAOYSA-N
XLogP0.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-pentylsulfinylthiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-pentylsulfinylthiolan-3-ol (CID 3053237) is 1,1-dioxo-4-pentylsulfinylthiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-pentylsulfinylthiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-pentylsulfinylthiolan-3-ol is CCCCCS(=O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 1,1-dioxo-4-pentylsulfinylthiolan-3-ol?
The InChIKey is DGXFVMKGRMYZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-2-3-4-5-14(11)9-7-15(12,13)6-8(9)10/h8-10H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-4-pentylsulfinylthiolan-3-ol?
1,1-dioxo-4-pentylsulfinylthiolan-3-ol has a molecular weight of 254.37 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-pentylsulfinylthiolan-3-ol is sourced from PubChem (CID 3053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).