(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate

C6H7F3O3S2 — CID 58657868

IUPAC(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate
SMILESCOC(=S)SC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S2/c1-3(10)12-4(6(7,8)9)14-5(13)11-2/h4H,1-2H3
InChIKeyNIZSUYWAZPTEMO-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.10
Rot. Bonds2

About (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate

(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate (PubChem CID 58657868) has the molecular formula C6H7F3O3S2 and a molecular weight of 248.25 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate
PubChem CID58657868
Molecular FormulaC6H7F3O3S2
Molecular Weight248.25 g/mol
Exact Mass247.98
IUPAC Name(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate
SMILESCOC(=S)SC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S2/c1-3(10)12-4(6(7,8)9)14-5(13)11-2/h4H,1-2H3
InChIKeyNIZSUYWAZPTEMO-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.10
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'}

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Related Compounds

(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
CID 151246638
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
CID 547908
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
CID 174722104
methyl acetate;ruthenium
CID 160799101
1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate?
The IUPAC name of (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate (CID 58657868) is (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate.
What is the SMILES notation for (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate?
The canonical SMILES for (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate is COC(=S)SC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate?
The InChIKey is NIZSUYWAZPTEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S2/c1-3(10)12-4(6(7,8)9)14-5(13)11-2/h4H,1-2H3.
What are the key properties of (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate?
(2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate has a molecular weight of 248.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-methoxycarbothioylsulfanylethyl) acetate is sourced from PubChem (CID 58657868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).