2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone

C13H17NO2S — CID 115005156

IUPAC2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
SMILESNCC(=O)c1cccc(OC2CCCSC2)c1
InChIInChI=1S/C13H17NO2S/c14-8-13(15)10-3-1-4-11(7-10)16-12-5-2-6-17-9-12/h1,3-4,7,12H,2,5-6,8-9,14H2
InChIKeyKEMXFKJTLVTMII-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.10
Rot. Bonds4

About 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone

2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone (PubChem CID 115005156) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
PubChem CID115005156
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
SMILESNCC(=O)c1cccc(OC2CCCSC2)c1
InChIInChI=1S/C13H17NO2S/c14-8-13(15)10-3-1-4-11(7-10)16-12-5-2-6-17-9-12/h1,3-4,7,12H,2,5-6,8-9,14H2
InChIKeyKEMXFKJTLVTMII-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 117418026
methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate
CID 117453854
3-cyclopentyloxybenzamide
CID 71932153
1-[3-(thian-3-yloxy)phenyl]cyclobutan-1-amine
CID 117413862
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
4-amino-1-(3-cyclopropyloxyphenyl)-3-methylbutan-1-one
CID 114523847
(3-cyclopropyloxyphenyl)-(thiolan-2-yl)methanone
CID 114521229
3-[3-(thian-3-yloxy)phenyl]pyrrolidine
CID 117413808
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
3-(aminomethyl)-1-(3-cyclopropyloxyphenyl)pentan-1-one
CID 114523846
3-[[3-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117470997

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone?
The IUPAC name of 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone (CID 115005156) is 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone is NCC(=O)c1cccc(OC2CCCSC2)c1.
What is the InChIKey of 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone?
The InChIKey is KEMXFKJTLVTMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c14-8-13(15)10-3-1-4-11(7-10)16-12-5-2-6-17-9-12/h1,3-4,7,12H,2,5-6,8-9,14H2.
What are the key properties of 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone?
2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone has a molecular weight of 251.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone is sourced from PubChem (CID 115005156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).