2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide

C17H25NO2S — CID 134040205

IUPAC2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C17H25NO2S/c1-13(2)16(21-12-14-7-4-3-5-8-14)17(19)18-11-15-9-6-10-20-15/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyBDWPADLGFDVLTE-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.24
Rot. Bonds7

About 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide

2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 134040205) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID134040205
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C17H25NO2S/c1-13(2)16(21-12-14-7-4-3-5-8-14)17(19)18-11-15-9-6-10-20-15/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyBDWPADLGFDVLTE-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 93144997
N-(oxolan-2-ylmethyl)-N'-(2-phenylpropyl)oxamide
CID 17201904
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
2-(2-benzoylpyrrol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3237476
N-[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]furan-2-carboxamide
CID 34747152
[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl] furan-2-carboxylate
CID 1470028
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236
(3S)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122235
3-methyl-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)butanamide
CID 110316787
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide (CID 134040205) is 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide is CC(C)C(SCc1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is BDWPADLGFDVLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13(2)16(21-12-14-7-4-3-5-8-14)17(19)18-11-15-9-6-10-20-15/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,18,19).
What are the key properties of 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 307.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 134040205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).