ethyl 2-phenyl-2-(thian-3-ylamino)acetate

C15H21NO2S — CID 103952099

IUPACethyl 2-phenyl-2-(thian-3-ylamino)acetate
SMILESCCOC(=O)C(NC1CCCSC1)c1ccccc1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)14(12-7-4-3-5-8-12)16-13-9-6-10-19-11-13/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3
InChIKeyPTJNLAJIMHLOSY-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-phenyl-2-(thian-3-ylamino)acetate

ethyl 2-phenyl-2-(thian-3-ylamino)acetate (PubChem CID 103952099) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(thian-3-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(thian-3-ylamino)acetate
PubChem CID103952099
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-phenyl-2-(thian-3-ylamino)acetate
SMILESCCOC(=O)C(NC1CCCSC1)c1ccccc1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)14(12-7-4-3-5-8-12)16-13-9-6-10-19-11-13/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3
InChIKeyPTJNLAJIMHLOSY-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(thian-3-ylamino)acetate?
The IUPAC name of ethyl 2-phenyl-2-(thian-3-ylamino)acetate (CID 103952099) is ethyl 2-phenyl-2-(thian-3-ylamino)acetate.
What is the SMILES notation for ethyl 2-phenyl-2-(thian-3-ylamino)acetate?
The canonical SMILES for ethyl 2-phenyl-2-(thian-3-ylamino)acetate is CCOC(=O)C(NC1CCCSC1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2-(thian-3-ylamino)acetate?
The InChIKey is PTJNLAJIMHLOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)14(12-7-4-3-5-8-12)16-13-9-6-10-19-11-13/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3.
What are the key properties of ethyl 2-phenyl-2-(thian-3-ylamino)acetate?
ethyl 2-phenyl-2-(thian-3-ylamino)acetate has a molecular weight of 279.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(thian-3-ylamino)acetate is sourced from PubChem (CID 103952099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).