3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one

C14H21NOS — CID 71046943

IUPAC3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
SMILESCC(C)(C)SCC(N)C(=O)Cc1ccccc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)17-10-12(15)13(16)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3
InChIKeyVTCBCHVVCZXAJS-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.66
Rot. Bonds5

About 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one

3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one (PubChem CID 71046943) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
PubChem CID71046943
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
SMILESCC(C)(C)SCC(N)C(=O)Cc1ccccc1
InChIInChI=1S/C14H21NOS/c1-14(2,3)17-10-12(15)13(16)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3
InChIKeyVTCBCHVVCZXAJS-UHFFFAOYSA-N
XLogP2.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1,4-diphenylbutan-2-one
CID 20792391
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
(4,4-dimethyl-2-oxo-1-phenylpentan-3-yl)carbamic acid
CID 69102432
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid
CID 141155156
(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
CID 56614370
3-ethoxy-1-phenylpentan-2-one
CID 116707454
(2R)-2-amino-3-(1,1,2-triphenylethylsulfanyl)propanoic acid
CID 66572322
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one?
The IUPAC name of 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one (CID 71046943) is 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one.
What is the SMILES notation for 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one?
The canonical SMILES for 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one is CC(C)(C)SCC(N)C(=O)Cc1ccccc1.
What is the InChIKey of 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one?
The InChIKey is VTCBCHVVCZXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,3)17-10-12(15)13(16)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3.
What are the key properties of 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one?
3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one has a molecular weight of 251.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one is sourced from PubChem (CID 71046943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).