3-benzylsulfanyl-2-hydroxy-3-methylbutanamide

C12H17NO2S — CID 139930593

IUPAC3-benzylsulfanyl-2-hydroxy-3-methylbutanamide
SMILESCC(C)(SCc1ccccc1)C(O)C(N)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(14)11(13)15)16-8-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15)
InChIKeyFVCSVVOIONGMHD-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.54
Rot. Bonds5

About 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide

3-benzylsulfanyl-2-hydroxy-3-methylbutanamide (PubChem CID 139930593) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-2-hydroxy-3-methylbutanamide
PubChem CID139930593
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-benzylsulfanyl-2-hydroxy-3-methylbutanamide
SMILESCC(C)(SCc1ccccc1)C(O)C(N)=O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(14)11(13)15)16-8-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15)
InChIKeyFVCSVVOIONGMHD-UHFFFAOYSA-N
XLogP1.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-benzyl 2-hydroxypropanethioate
CID 303545
(E)-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 119092387
(2R)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfinylbutanamide
CID 143214872
3-Benzylsulfanyl-2-methylbutanamide
CID 15091652
5-Benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
CID 19378120
6-Methyl-5-phenyl-2,3-dihydro-1,4-oxathiine-2-carboxamide
CID 57005004
3-Benzylsulfanylbutanamide
CID 57321971
2-Benzylsulfanylbutanamide
CID 62901068
4-Hydroxy-4-(4-methylphenyl)sulfanylbutanamide
CID 68279673
2-Hydroxy-4-(2-methylphenyl)sulfanylbutanamide
CID 68279674
3-Benzylsulfanyl-3-methylbutanamide
CID 69348617
2-Benzylsulfanyl-2-methoxyacetamide
CID 70537218

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide?
The IUPAC name of 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide (CID 139930593) is 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide?
The canonical SMILES for 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide is CC(C)(SCc1ccccc1)C(O)C(N)=O.
What is the InChIKey of 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide?
The InChIKey is FVCSVVOIONGMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,10(14)11(13)15)16-8-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3,(H2,13,15).
What are the key properties of 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide?
3-benzylsulfanyl-2-hydroxy-3-methylbutanamide has a molecular weight of 239.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 139930593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).