N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide

C16H23NO3S — CID 114951485

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)CC2(O)CCOCC2)cc1
InChIInChI=1S/C16H23NO3S/c1-13-3-5-14(6-4-13)21-11-15(18)17(2)12-16(19)7-9-20-10-8-16/h3-6,19H,7-12H2,1-2H3
InChIKeyVQKLOXSUXHOHRN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.09
Rot. Bonds5

About N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide

N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 114951485) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
PubChem CID114951485
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)CC2(O)CCOCC2)cc1
InChIInChI=1S/C16H23NO3S/c1-13-3-5-14(6-4-13)21-11-15(18)17(2)12-16(19)7-9-20-10-8-16/h3-6,19H,7-12H2,1-2H3
InChIKeyVQKLOXSUXHOHRN-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 142825753
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenoxyacetamide
CID 114951541
2-(2,6-difluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylacetamide
CID 114951477
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
4-[[methyl-(4-methylphenyl)sulfanylamino]methyl]oxane-4-carboxylic acid
CID 146639724
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
2-(2-fluorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115759779
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenylacetamide
CID 114948710

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide (CID 114951485) is N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N(C)CC2(O)CCOCC2)cc1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is VQKLOXSUXHOHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-3-5-14(6-4-13)21-11-15(18)17(2)12-16(19)7-9-20-10-8-16/h3-6,19H,7-12H2,1-2H3.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 309.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 114951485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).