tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate

C10H19NO2S — CID 159433945

IUPACtert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(N)=S
InChIInChI=1S/C10H19NO2S/c1-9(2,3)13-7(12)6-10(4,5)8(11)14/h6H2,1-5H3,(H2,11,14)
InChIKeyLRIGPORWASTJHO-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate

tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate (PubChem CID 159433945) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
PubChem CID159433945
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(N)=S
InChIInChI=1S/C10H19NO2S/c1-9(2,3)13-7(12)6-10(4,5)8(11)14/h6H2,1-5H3,(H2,11,14)
InChIKeyLRIGPORWASTJHO-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
CID 56999618
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid
CID 174864442
(2R)-2-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 156619683
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate?
The IUPAC name of tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate (CID 159433945) is tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate.
What is the SMILES notation for tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate?
The canonical SMILES for tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate is CC(C)(C)OC(=O)CC(C)(C)C(N)=S.
What is the InChIKey of tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate?
The InChIKey is LRIGPORWASTJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2,3)13-7(12)6-10(4,5)8(11)14/h6H2,1-5H3,(H2,11,14).
What are the key properties of tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate?
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate has a molecular weight of 217.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate is sourced from PubChem (CID 159433945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).