1,1-dioxo-4-pentylsulfonylthiolan-3-ol

C9H18O5S2 — CID 3053238

IUPAC1,1-dioxo-4-pentylsulfonylthiolan-3-ol
SMILESCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O5S2/c1-2-3-4-5-16(13,14)9-7-15(11,12)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyXZKJGVVTVFWICZ-UHFFFAOYSA-N
MW270.37 g/mol
LogP-0.25
Rot. Bonds5

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

1,1-dioxo-4-pentylsulfonylthiolan-3-ol (PubChem CID 3053238) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1,1-dioxo-4-pentylsulfonylthiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-pentylsulfonylthiolan-3-ol
PubChem CID3053238
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name1,1-dioxo-4-pentylsulfonylthiolan-3-ol
SMILESCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O5S2/c1-2-3-4-5-16(13,14)9-7-15(11,12)6-8(9)10/h8-10H,2-7H2,1H3
InChIKeyXZKJGVVTVFWICZ-UHFFFAOYSA-N
XLogP-0.25
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentylsulfonylcyclopropane
CID 165043967
3-butylsulfonyl-2,3-dihydrothiophene 1,1-dioxide
CID 3759361
(2-pentylsulfonylcyclohexyl)methanamine
CID 107766733
undecylsulfonylcyclohexane
CID 151596280
heptylsulfonylcyclooctane
CID 134525047
N,4-dimethyl-2-pentylsulfonylcyclohexan-1-amine
CID 107758538
N-methyl-2-pentylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107758491
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
N-methyl-3-pentylsulfonyloxan-4-amine
CID 107758700
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 107758627
(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol
CID 98141711
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
CID 10389899

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-pentylsulfonylthiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-pentylsulfonylthiolan-3-ol (CID 3053238) is 1,1-dioxo-4-pentylsulfonylthiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-pentylsulfonylthiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-pentylsulfonylthiolan-3-ol is CCCCCS(=O)(=O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 1,1-dioxo-4-pentylsulfonylthiolan-3-ol?
The InChIKey is XZKJGVVTVFWICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-2-3-4-5-16(13,14)9-7-15(11,12)6-8(9)10/h8-10H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-4-pentylsulfonylthiolan-3-ol?
1,1-dioxo-4-pentylsulfonylthiolan-3-ol has a molecular weight of 270.37 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-pentylsulfonylthiolan-3-ol is sourced from PubChem (CID 3053238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).