3-pentylsulfonylthiolane 1,1-dioxide

C9H18O4S2 — CID 140756052

IUPAC3-pentylsulfonylthiolane 1,1-dioxide
SMILESCCCCCS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O4S2/c1-2-3-4-6-15(12,13)9-5-7-14(10,11)8-9/h9H,2-8H2,1H3
InChIKeyMFIJOPKNSGOWEF-UHFFFAOYSA-N
MW254.37 g/mol
LogP0.78
Rot. Bonds5

About 3-pentylsulfonylthiolane 1,1-dioxide

3-pentylsulfonylthiolane 1,1-dioxide (PubChem CID 140756052) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-pentylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-pentylsulfonylthiolane 1,1-dioxide
PubChem CID140756052
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name3-pentylsulfonylthiolane 1,1-dioxide
SMILESCCCCCS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O4S2/c1-2-3-4-6-15(12,13)9-5-7-14(10,11)8-9/h9H,2-8H2,1H3
InChIKeyMFIJOPKNSGOWEF-UHFFFAOYSA-N
XLogP0.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfonethylmethane
CID 6433
3,3-Bis(ethylsulfonyl)pentane
CID 75197
Pentyl sulfone
CID 77934
2-Methyltetrahydrothiophene 1,1-dioxide
CID 549931
(3S,4S)-3,4-bis((R)-hexylsulfinyl)tetrahydrothiophene 1,1-dioxide
CID 657958
Thiophene, tetrahydro-3-(octylsulfinyl)-, 1,1-dioxide
CID 3713404
3-(Butane-1-sulfonyl)-tetrahydro-thiophene 1,1-dioxide
CID 2829782
1,2-Bis(butylsulfonyl)ethane
CID 546356
Sulfone, bis(2-(butylthio)ethyl)
CID 205255
2-n-Hexylthiolane, S,S-dioxide
CID 543858
3-Ethylsulfanylthiolane 1,1-dioxide
CID 315894
1,1'-(1,2-Ethanediylbis(sulfonyl))bispropane
CID 19091

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-pentylsulfonylthiolane 1,1-dioxide (CID 140756052) is 3-pentylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-pentylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-pentylsulfonylthiolane 1,1-dioxide is CCCCCS(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-pentylsulfonylthiolane 1,1-dioxide?
The InChIKey is MFIJOPKNSGOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-2-3-4-6-15(12,13)9-5-7-14(10,11)8-9/h9H,2-8H2,1H3.
What are the key properties of 3-pentylsulfonylthiolane 1,1-dioxide?
3-pentylsulfonylthiolane 1,1-dioxide has a molecular weight of 254.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 140756052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).