2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone

C14H19NO2S — CID 117417969

IUPAC2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
SMILESCOc1ccc(C2CCSCC2)cc1C(=O)CN
InChIInChI=1S/C14H19NO2S/c1-17-14-3-2-11(8-12(14)13(16)9-15)10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyMPRMVKRFWDDWOD-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.45
Rot. Bonds4

About 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone

2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone (PubChem CID 117417969) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
PubChem CID117417969
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
SMILESCOc1ccc(C2CCSCC2)cc1C(=O)CN
InChIInChI=1S/C14H19NO2S/c1-17-14-3-2-11(8-12(14)13(16)9-15)10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyMPRMVKRFWDDWOD-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(thian-4-yl)phenol
CID 84689296
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117472322
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
CID 117371708
3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
CID 117377608
1-[2-methoxy-5-(oxolan-3-yl)phenyl]-2-(methylamino)ethanone
CID 117376242
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
1-(5-fluoro-2-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62051168
3-amino-1-(5-chloro-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 116608850

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone (CID 117417969) is 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone is COc1ccc(C2CCSCC2)cc1C(=O)CN.
What is the InChIKey of 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone?
The InChIKey is MPRMVKRFWDDWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-17-14-3-2-11(8-12(14)13(16)9-15)10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone?
2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone has a molecular weight of 265.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone is sourced from PubChem (CID 117417969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).