N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide

C15H21NO2S — CID 99828041

IUPACN-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
SMILESCSCc1cccc(CNC(=O)C[C@@H]2CCCO2)c1
InChIInChI=1S/C15H21NO2S/c1-19-11-13-5-2-4-12(8-13)10-16-15(17)9-14-6-3-7-18-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,16,17)/t14-/m0/s1
InChIKeyAOFANQLPRTZUHH-AWEZNQCLSA-N
MW279.41 g/mol
LogP2.73
Rot. Bonds6

About N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide

N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide (PubChem CID 99828041) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide.

Molecular Properties

Compound NameN-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
PubChem CID99828041
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
SMILESCSCc1cccc(CNC(=O)C[C@@H]2CCCO2)c1
InChIInChI=1S/C15H21NO2S/c1-19-11-13-5-2-4-12(8-13)10-16-15(17)9-14-6-3-7-18-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,16,17)/t14-/m0/s1
InChIKeyAOFANQLPRTZUHH-AWEZNQCLSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
N-[(3-cyanophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 60769167
2-[(2S)-oxolan-2-yl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 94130282
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532
N-[2-(3-methylphenyl)ethyl]-2-(oxan-2-yl)acetamide
CID 110627806
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
2-[(2S)-oxolan-2-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 94125516
N-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2S)-oxolan-2-yl]propanamide
CID 34685373
N-[3-(hydroxymethyl)phenyl]-2-(oxolan-2-yl)acetamide
CID 65155963
3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide?
The IUPAC name of N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide (CID 99828041) is N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide.
What is the SMILES notation for N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide?
The canonical SMILES for N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide is CSCc1cccc(CNC(=O)C[C@@H]2CCCO2)c1.
What is the InChIKey of N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide?
The InChIKey is AOFANQLPRTZUHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-19-11-13-5-2-4-12(8-13)10-16-15(17)9-14-6-3-7-18-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,16,17)/t14-/m0/s1.
What are the key properties of N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide?
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide has a molecular weight of 279.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide is sourced from PubChem (CID 99828041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).