3,4-bis(butylsulfanyl)thiolane 1,1-dioxide

C12H24O2S3 — CID 3722210

IUPAC3,4-bis(butylsulfanyl)thiolane 1,1-dioxide
SMILESCCCCSC1CS(=O)(=O)CC1SCCCC
InChIInChI=1S/C12H24O2S3/c1-3-5-7-15-11-9-17(13,14)10-12(11)16-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyGJLPVBDHIRGTBK-UHFFFAOYSA-N
MW296.52 g/mol
LogP3.22
Rot. Bonds8

About 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide

3,4-bis(butylsulfanyl)thiolane 1,1-dioxide (PubChem CID 3722210) has the molecular formula C12H24O2S3 and a molecular weight of 296.52 g/mol. Its IUPAC name is 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3,4-bis(butylsulfanyl)thiolane 1,1-dioxide
PubChem CID3722210
Molecular FormulaC12H24O2S3
Molecular Weight296.52 g/mol
Exact Mass296.09
IUPAC Name3,4-bis(butylsulfanyl)thiolane 1,1-dioxide
SMILESCCCCSC1CS(=O)(=O)CC1SCCCC
InChIInChI=1S/C12H24O2S3/c1-3-5-7-15-11-9-17(13,14)10-12(11)16-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyGJLPVBDHIRGTBK-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide?
The IUPAC name of 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide (CID 3722210) is 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide?
The canonical SMILES for 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide is CCCCSC1CS(=O)(=O)CC1SCCCC.
What is the InChIKey of 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide?
The InChIKey is GJLPVBDHIRGTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S3/c1-3-5-7-15-11-9-17(13,14)10-12(11)16-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide?
3,4-bis(butylsulfanyl)thiolane 1,1-dioxide has a molecular weight of 296.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(butylsulfanyl)thiolane 1,1-dioxide is sourced from PubChem (CID 3722210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).