(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate

C10H14F4O3S2 — CID 138971699

IUPAC(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate
SMILESCCOC(=S)SC(COC(C)=O)CC(F)C(F)(F)F
InChIInChI=1S/C10H14F4O3S2/c1-3-16-9(18)19-7(5-17-6(2)15)4-8(11)10(12,13)14/h7-8H,3-5H2,1-2H3
InChIKeyGFACWHCWKDXNEM-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.26
Rot. Bonds6

About (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate

(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate (PubChem CID 138971699) has the molecular formula C10H14F4O3S2 and a molecular weight of 322.35 g/mol. Its IUPAC name is (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate.

Molecular Properties

Compound Name(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate
PubChem CID138971699
Molecular FormulaC10H14F4O3S2
Molecular Weight322.35 g/mol
Exact Mass322.03
IUPAC Name(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate
SMILESCCOC(=S)SC(COC(C)=O)CC(F)C(F)(F)F
InChIInChI=1S/C10H14F4O3S2/c1-3-16-9(18)19-7(5-17-6(2)15)4-8(11)10(12,13)14/h7-8H,3-5H2,1-2H3
InChIKeyGFACWHCWKDXNEM-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate?
The IUPAC name of (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate (CID 138971699) is (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate.
What is the SMILES notation for (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate?
The canonical SMILES for (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate is CCOC(=S)SC(COC(C)=O)CC(F)C(F)(F)F.
What is the InChIKey of (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate?
The InChIKey is GFACWHCWKDXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4O3S2/c1-3-16-9(18)19-7(5-17-6(2)15)4-8(11)10(12,13)14/h7-8H,3-5H2,1-2H3.
What are the key properties of (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate?
(2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate has a molecular weight of 322.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate is sourced from PubChem (CID 138971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).