ethyl (3R)-3-methanethioyloxybutanoate

C7H12O3S — CID 118053887

IUPACethyl (3R)-3-methanethioyloxybutanoate
SMILESCCOC(=O)C[C@@H](C)OC=S
InChIInChI=1S/C7H12O3S/c1-3-9-7(8)4-6(2)10-5-11/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyAOYGHZAGTSWKQF-ZCFIWIBFSA-N
MW176.24 g/mol
LogP1.30
Rot. Bonds5

About ethyl (3R)-3-methanethioyloxybutanoate

ethyl (3R)-3-methanethioyloxybutanoate (PubChem CID 118053887) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl (3R)-3-methanethioyloxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-methanethioyloxybutanoate
PubChem CID118053887
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl (3R)-3-methanethioyloxybutanoate
SMILESCCOC(=O)C[C@@H](C)OC=S
InChIInChI=1S/C7H12O3S/c1-3-9-7(8)4-6(2)10-5-11/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyAOYGHZAGTSWKQF-ZCFIWIBFSA-N
XLogP1.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 3-carbamoyloxybutanoate
CID 88785770
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl 3-sulfinooxybutanoate
CID 90802257
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane
CID 163161730
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-methanethioyloxybutanoate?
The IUPAC name of ethyl (3R)-3-methanethioyloxybutanoate (CID 118053887) is ethyl (3R)-3-methanethioyloxybutanoate.
What is the SMILES notation for ethyl (3R)-3-methanethioyloxybutanoate?
The canonical SMILES for ethyl (3R)-3-methanethioyloxybutanoate is CCOC(=O)C[C@@H](C)OC=S.
What is the InChIKey of ethyl (3R)-3-methanethioyloxybutanoate?
The InChIKey is AOYGHZAGTSWKQF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-9-7(8)4-6(2)10-5-11/h5-6H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl (3R)-3-methanethioyloxybutanoate?
ethyl (3R)-3-methanethioyloxybutanoate has a molecular weight of 176.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-methanethioyloxybutanoate is sourced from PubChem (CID 118053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).