deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one

C5H13BO2S — CID 161020430

IUPACdeuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one
SMILES[2H]B(C)S.[3H]O[C@H](C)C(C)=O
InChIInChI=1S/C4H8O2.CH5BS/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2-3H,1H3/t3-;/m1./s1/i5T;2D
InChIKeyTYHGDODRXMMVNK-WMSDABBUSA-N
MW151.05 g/mol
LogP0.27
Rot. Bonds2

About deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one

deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one (PubChem CID 161020430) has the molecular formula C5H13BO2S and a molecular weight of 151.05 g/mol. Its IUPAC name is deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one.

Molecular Properties

Compound Namedeuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one
PubChem CID161020430
Molecular FormulaC5H13BO2S
Molecular Weight151.05 g/mol
Exact Mass151.09
IUPAC Namedeuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one
SMILES[2H]B(C)S.[3H]O[C@H](C)C(C)=O
InChIInChI=1S/C4H8O2.CH5BS/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2-3H,1H3/t3-;/m1./s1/i5T;2D
InChIKeyTYHGDODRXMMVNK-WMSDABBUSA-N
XLogP0.27
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.05
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-methyl-3-oxobutanoyl chloride
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lithium;hydride;3-methylbutan-2-one
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[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
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CID 59233637
CID 59233637
(3R)-3-fluorobutan-2-one
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3-propan-2-ylsulfinylbutan-2-one
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1,1-bis(propan-2-ylsulfanyl)propan-2-one
CID 172516908
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CID 158809949

Frequently Asked Questions

What is the IUPAC name of deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one?
The IUPAC name of deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one (CID 161020430) is deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one.
What is the SMILES notation for deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one?
The canonical SMILES for deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one is [2H]B(C)S.[3H]O[C@H](C)C(C)=O.
What is the InChIKey of deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one?
The InChIKey is TYHGDODRXMMVNK-WMSDABBUSA-N. The full InChI is InChI=1S/C4H8O2.CH5BS/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2-3H,1H3/t3-;/m1./s1/i5T;2D.
What are the key properties of deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one?
deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one has a molecular weight of 151.05 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(methyl)borinothioic acid;(3R)-3-tritiooxybutan-2-one is sourced from PubChem (CID 161020430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).