2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide

C14H19NO3S — CID 114234153

IUPAC2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide
SMILESCOc1cc(C)ccc1C(=O)CSCC(=O)N(C)C
InChIInChI=1S/C14H19NO3S/c1-10-5-6-11(13(7-10)18-4)12(16)8-19-9-14(17)15(2)3/h5-7H,8-9H2,1-4H3
InChIKeyKTJNMNPEPBGOEO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide

2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide (PubChem CID 114234153) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide
PubChem CID114234153
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide
SMILESCOc1cc(C)ccc1C(=O)CSCC(=O)N(C)C
InChIInChI=1S/C14H19NO3S/c1-10-5-6-11(13(7-10)18-4)12(16)8-19-9-14(17)15(2)3/h5-7H,8-9H2,1-4H3
InChIKeyKTJNMNPEPBGOEO-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide (CID 114234153) is 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide is COc1cc(C)ccc1C(=O)CSCC(=O)N(C)C.
What is the InChIKey of 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is KTJNMNPEPBGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-6-11(13(7-10)18-4)12(16)8-19-9-14(17)15(2)3/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide?
2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 281.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).