4-decylsulfanyl-1,1-dioxothiolan-3-ol

C14H28O3S2 — CID 3053239

IUPAC4-decylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C14H28O3S2/c1-2-3-4-5-6-7-8-9-10-18-14-12-19(16,17)11-13(14)15/h13-15H,2-12H2,1H3
InChIKeyPATSQZYUYMUHQF-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.02
Rot. Bonds10

About 4-decylsulfanyl-1,1-dioxothiolan-3-ol

4-decylsulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 3053239) has the molecular formula C14H28O3S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-decylsulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-decylsulfanyl-1,1-dioxothiolan-3-ol
PubChem CID3053239
Molecular FormulaC14H28O3S2
Molecular Weight308.51 g/mol
Exact Mass308.15
IUPAC Name4-decylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C14H28O3S2/c1-2-3-4-5-6-7-8-9-10-18-14-12-19(16,17)11-13(14)15/h13-15H,2-12H2,1H3
InChIKeyPATSQZYUYMUHQF-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.02
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 4-decylsulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-decylsulfanyl-1,1-dioxothiolan-3-ol (CID 3053239) is 4-decylsulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-decylsulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-decylsulfanyl-1,1-dioxothiolan-3-ol is CCCCCCCCCCSC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-decylsulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is PATSQZYUYMUHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S2/c1-2-3-4-5-6-7-8-9-10-18-14-12-19(16,17)11-13(14)15/h13-15H,2-12H2,1H3.
What are the key properties of 4-decylsulfanyl-1,1-dioxothiolan-3-ol?
4-decylsulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 308.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3053239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).