2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide

C15H21NO2S — CID 80708396

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C15H21NO2S/c1-11-3-4-12(2)13(7-11)19-8-14(18)16-9-15(10-17)5-6-15/h3-4,7,17H,5-6,8-10H2,1-2H3,(H,16,18)
InChIKeyYVIINUPENJGBCL-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.28
Rot. Bonds6

About 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide (PubChem CID 80708396) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
PubChem CID80708396
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C15H21NO2S/c1-11-3-4-12(2)13(7-11)19-8-14(18)16-9-15(10-17)5-6-15/h3-4,7,17H,5-6,8-10H2,1-2H3,(H,16,18)
InChIKeyYVIINUPENJGBCL-UHFFFAOYSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
2-(4-bromo-2-methylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751104
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725594
2-(2,5-dimethylphenyl)sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119448232
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide (CID 80708396) is 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide is Cc1ccc(C)c(SCC(=O)NCC2(CO)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide?
The InChIKey is YVIINUPENJGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-3-4-12(2)13(7-11)19-8-14(18)16-9-15(10-17)5-6-15/h3-4,7,17H,5-6,8-10H2,1-2H3,(H,16,18).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide has a molecular weight of 279.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide is sourced from PubChem (CID 80708396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).