2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide

C12H17NO2S — CID 71981222

IUPAC2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCOCc1ccc(SCC(=O)N(C)C)cc1
InChIInChI=1S/C12H17NO2S/c1-13(2)12(14)9-16-11-6-4-10(5-7-11)8-15-3/h4-7H,8-9H2,1-3H3
InChIKeyNRPXHCKCZJQVBN-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide

2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide (PubChem CID 71981222) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide
PubChem CID71981222
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide
SMILESCOCc1ccc(SCC(=O)N(C)C)cc1
InChIInChI=1S/C12H17NO2S/c1-13(2)12(14)9-16-11-6-4-10(5-7-11)8-15-3/h4-7H,8-9H2,1-3H3
InChIKeyNRPXHCKCZJQVBN-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide (CID 71981222) is 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide is COCc1ccc(SCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is NRPXHCKCZJQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13(2)12(14)9-16-11-6-4-10(5-7-11)8-15-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide?
2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 239.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)phenyl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 71981222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).