3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C15H21NO2S — CID 2948475

IUPAC3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-4-6-14(7-5-12)19-10-8-15(17)16-11-13-3-2-9-18-13/h4-7,13H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyCHWCBLHHLVPXEG-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.77
Rot. Bonds6

About 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 2948475) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID2948475
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-4-6-14(7-5-12)19-10-8-15(17)16-11-13-3-2-9-18-13/h4-7,13H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyCHWCBLHHLVPXEG-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Methylsulfanyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrochloride
CID 6458264
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
3-(phenylthio)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2951053
3-[(4-methylbenzyl)sulfonyl]-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 3237021
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
2-[(4-methylphenyl)sulfanyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3144141
Acetamide, N-tetrahydrofurfuryl-2-phenylthio-
CID 532040
2-(benzylsulfonyl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2952397
2-(ethylthio)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2956620
2-[(2-methoxyethyl)thio]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2963121
3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide
CID 2974815
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6151097

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 2948475) is 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(SCCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is CHWCBLHHLVPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-4-6-14(7-5-12)19-10-8-15(17)16-11-13-3-2-9-18-13/h4-7,13H,2-3,8-11H2,1H3,(H,16,17).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 279.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 2948475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).