(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane

C8H13F3O3S2 — CID 159439200

IUPAC(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
SMILESC.CCOC(=S)SC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3S2.CH4/c1-3-12-6(14)15-5(7(8,9)10)13-4(2)11;/h5H,3H2,1-2H3;1H4
InChIKeyLRYNRYLCSHNBJO-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.13
Rot. Bonds3

About (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane

(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane (PubChem CID 159439200) has the molecular formula C8H13F3O3S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane.

Molecular Properties

Compound Name(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
PubChem CID159439200
Molecular FormulaC8H13F3O3S2
Molecular Weight278.32 g/mol
Exact Mass278.03
IUPAC Name(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
SMILESC.CCOC(=S)SC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3S2.CH4/c1-3-12-6(14)15-5(7(8,9)10)13-4(2)11;/h5H,3H2,1-2H3;1H4
InChIKeyLRYNRYLCSHNBJO-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate
CID 58657868
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
CID 87529284
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
CID 87529316
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196
bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
CID 87529317
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
CID 123697516
[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
CID 102080609

Frequently Asked Questions

What is the IUPAC name of (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane?
The IUPAC name of (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane (CID 159439200) is (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane.
What is the SMILES notation for (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane?
The canonical SMILES for (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane is C.CCOC(=S)SC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane?
The InChIKey is LRYNRYLCSHNBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3S2.CH4/c1-3-12-6(14)15-5(7(8,9)10)13-4(2)11;/h5H,3H2,1-2H3;1H4.
What are the key properties of (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane?
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane has a molecular weight of 278.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane is sourced from PubChem (CID 159439200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).