4-hexylsulfanyl-1,1-dioxothiolan-3-ol

C10H20O3S2 — CID 3061472

IUPAC4-hexylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O3S2/c1-2-3-4-5-6-14-10-8-15(12,13)7-9(10)11/h9-11H,2-8H2,1H3
InChIKeyURZPIQIVCRGAKT-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.46
Rot. Bonds6

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

4-hexylsulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 3061472) has the molecular formula C10H20O3S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-hexylsulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-hexylsulfanyl-1,1-dioxothiolan-3-ol
PubChem CID3061472
Molecular FormulaC10H20O3S2
Molecular Weight252.40 g/mol
Exact Mass252.09
IUPAC Name4-hexylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O3S2/c1-2-3-4-5-6-14-10-8-15(12,13)7-9(10)11/h9-11H,2-8H2,1H3
InChIKeyURZPIQIVCRGAKT-UHFFFAOYSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.46
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-hexylsulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-hexylsulfanyl-1,1-dioxothiolan-3-ol (CID 3061472) is 4-hexylsulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-hexylsulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-hexylsulfanyl-1,1-dioxothiolan-3-ol is CCCCCCSC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-hexylsulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is URZPIQIVCRGAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S2/c1-2-3-4-5-6-14-10-8-15(12,13)7-9(10)11/h9-11H,2-8H2,1H3.
What are the key properties of 4-hexylsulfanyl-1,1-dioxothiolan-3-ol?
4-hexylsulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 252.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3061472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).