ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate

C18H21NO2S — CID 16641185

IUPACethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccccc2CN(C)C)c1
InChIInChI=1S/C18H21NO2S/c1-4-21-18(20)14-9-7-10-16(12-14)22-17-11-6-5-8-15(17)13-19(2)3/h5-12H,4,13H2,1-3H3
InChIKeyJVGWIASQBKHKFG-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.08
Rot. Bonds6

About ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate

ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate (PubChem CID 16641185) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
PubChem CID16641185
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nameethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccccc2CN(C)C)c1
InChIInChI=1S/C18H21NO2S/c1-4-21-18(20)14-9-7-10-16(12-14)22-17-11-6-5-8-15(17)13-19(2)3/h5-12H,4,13H2,1-3H3
InChIKeyJVGWIASQBKHKFG-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate?
The IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate (CID 16641185) is ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate is CCOC(=O)c1cccc(Sc2ccccc2CN(C)C)c1.
What is the InChIKey of ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate?
The InChIKey is JVGWIASQBKHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-4-21-18(20)14-9-7-10-16(12-14)22-17-11-6-5-8-15(17)13-19(2)3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate?
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate has a molecular weight of 315.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 16641185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).