2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid

C8H11F3O3S2 — CID 87082113

IUPAC2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid
SMILESCCC(C)(SC(=S)OC(F)C(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3S2/c1-3-8(2,6(12)13)16-7(15)14-5(11)4(9)10/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVLAXIQJBWQWFRN-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid

2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid (PubChem CID 87082113) has the molecular formula C8H11F3O3S2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid
PubChem CID87082113
Molecular FormulaC8H11F3O3S2
Molecular Weight276.30 g/mol
Exact Mass276.01
IUPAC Name2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid
SMILESCCC(C)(SC(=S)OC(F)C(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3S2/c1-3-8(2,6(12)13)16-7(15)14-5(11)4(9)10/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyVLAXIQJBWQWFRN-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 58846476
1,2,2-trifluoroethyl propanoate
CID 18413632
1,2-difluorobutyl hydrogen carbonate
CID 87654875
bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
CID 114994454
2-(difluoromethoxymethyl)-2-methylbutanoic acid
CID 123470476
2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate
CID 161384975
sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride
CID 159698942
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
CID 131983342
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
2-fluoro-2-methylbutanoic acid
CID 11366977

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid?
The IUPAC name of 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid (CID 87082113) is 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid?
The canonical SMILES for 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid is CCC(C)(SC(=S)OC(F)C(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid?
The InChIKey is VLAXIQJBWQWFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S2/c1-3-8(2,6(12)13)16-7(15)14-5(11)4(9)10/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid?
2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid has a molecular weight of 276.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid is sourced from PubChem (CID 87082113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).