2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

C10H17F3O4S — CID 66026738

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESO=S1(=O)CCC(C(CO)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H17F3O4S/c11-10(12,13)7-17-3-1-8(5-14)9-2-4-18(15,16)6-9/h8-9,14H,1-7H2
InChIKeyBJJJEYIFMUYNOL-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.00
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (PubChem CID 66026738) has the molecular formula C10H17F3O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
PubChem CID66026738
Molecular FormulaC10H17F3O4S
Molecular Weight290.30 g/mol
Exact Mass290.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESO=S1(=O)CCC(C(CO)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H17F3O4S/c11-10(12,13)7-17-3-1-8(5-14)9-2-4-18(15,16)6-9/h8-9,14H,1-7H2
InChIKeyBJJJEYIFMUYNOL-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.00
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 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (CID 66026738) is 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is O=S1(=O)CCC(C(CO)CCOCC(F)(F)F)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The InChIKey is BJJJEYIFMUYNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O4S/c11-10(12,13)7-17-3-1-8(5-14)9-2-4-18(15,16)6-9/h8-9,14H,1-7H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol has a molecular weight of 290.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is sourced from PubChem (CID 66026738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).