2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide

C15H21NO2S2 — CID 97414636

IUPAC2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide
SMILESCO[C@@]1(CNC(=O)CSCc2ccccc2)CCSC1
InChIInChI=1S/C15H21NO2S2/c1-18-15(7-8-19-12-15)11-16-14(17)10-20-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,17)/t15-/m1/s1
InChIKeyGQHIQBJEEVQIOY-OAHLLOKOSA-N
MW311.47 g/mol
LogP2.56
Rot. Bonds7

About 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide

2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide (PubChem CID 97414636) has the molecular formula C15H21NO2S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide
PubChem CID97414636
Molecular FormulaC15H21NO2S2
Molecular Weight311.47 g/mol
Exact Mass311.10
IUPAC Name2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide
SMILESCO[C@@]1(CNC(=O)CSCc2ccccc2)CCSC1
InChIInChI=1S/C15H21NO2S2/c1-18-15(7-8-19-12-15)11-16-14(17)10-20-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,17)/t15-/m1/s1
InChIKeyGQHIQBJEEVQIOY-OAHLLOKOSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylthio)-N-cyclopentylpropanamide
CID 2889434
3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
CID 70682639
2-[(4-methylphenyl)sulfanyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3144141
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 3120116
2-(benzylthio)-N-[3-(4-morpholinyl)propyl]acetamide
CID 2986818
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate
CID 162666992
N-(2-methoxyethyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 2272037
N-[(3-Methoxythiolan-3-YL)methyl]-4-phenylbutanamide
CID 71804835
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
N-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 72717987

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide (CID 97414636) is 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide is CO[C@@]1(CNC(=O)CSCc2ccccc2)CCSC1.
What is the InChIKey of 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide?
The InChIKey is GQHIQBJEEVQIOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21NO2S2/c1-18-15(7-8-19-12-15)11-16-14(17)10-20-9-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,16,17)/t15-/m1/s1.
What are the key properties of 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide?
2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide has a molecular weight of 311.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[(3R)-3-methoxythiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 97414636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).