dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate

C11H17NO5S — CID 14264453

IUPACdipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](SC#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO5S/c1-6(2)16-10(14)8(13)9(18-5-12)11(15)17-7(3)4/h6-9,13H,1-4H3/t8-,9-/m0/s1
InChIKeyOZEQMMLMFODDOI-IUCAKERBSA-N
MW275.33 g/mol
LogP0.83
Rot. Bonds6

About dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate

dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate (PubChem CID 14264453) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate
PubChem CID14264453
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Namedipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](SC#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO5S/c1-6(2)16-10(14)8(13)9(18-5-12)11(15)17-7(3)4/h6-9,13H,1-4H3/t8-,9-/m0/s1
InChIKeyOZEQMMLMFODDOI-IUCAKERBSA-N
XLogP0.83
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-hydroxy-3-methylsulfanylbutanedioic acid
CID 46225862
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
CID 18655193
n-Butyl 4-ethylthio-2-hydroxy-3-methyl-4-oxobutyrate
CID 19922580
Butyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate
CID 19922598
Butyl 4-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 20284630
Ethyl 4-ethylsulfanyl-2-hydroxy-4-oxobutanoate
CID 20389390
Bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate
CID 20656014
2-(2-Butoxyethylsulfanyl)-2-hydroxybutanedioic acid
CID 22161994
2-(2-Ethoxyethylsulfanyl)-2-hydroxybutanedioic acid
CID 22162010
2-(2-Ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate
CID 22162014
2,3-Dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate
CID 25065756

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate?
The IUPAC name of dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate (CID 14264453) is dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate?
The canonical SMILES for dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate is CC(C)OC(=O)[C@@H](O)[C@H](SC#N)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate?
The InChIKey is OZEQMMLMFODDOI-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-6(2)16-10(14)8(13)9(18-5-12)11(15)17-7(3)4/h6-9,13H,1-4H3/t8-,9-/m0/s1.
What are the key properties of dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate?
dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate has a molecular weight of 275.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate is sourced from PubChem (CID 14264453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).