2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone

C12H16N2OS — CID 79144580

IUPAC2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
SMILESCc1c(N)cccc1SCC(=O)N1CCC1
InChIInChI=1S/C12H16N2OS/c1-9-10(13)4-2-5-11(9)16-8-12(15)14-6-3-7-14/h2,4-5H,3,6-8,13H2,1H3
InChIKeyUDMAHEPSWASDNA-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.90
Rot. Bonds3

About 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone

2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone (PubChem CID 79144580) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
PubChem CID79144580
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
SMILESCc1c(N)cccc1SCC(=O)N1CCC1
InChIInChI=1S/C12H16N2OS/c1-9-10(13)4-2-5-11(9)16-8-12(15)14-6-3-7-14/h2,4-5H,3,6-8,13H2,1H3
InChIKeyUDMAHEPSWASDNA-UHFFFAOYSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
CID 79143784
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-(2-amino-5-methylphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 79143140
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-(3-amino-2-methylphenyl)sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 79128184
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone (CID 79144580) is 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone is Cc1c(N)cccc1SCC(=O)N1CCC1.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The InChIKey is UDMAHEPSWASDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-10(13)4-2-5-11(9)16-8-12(15)14-6-3-7-14/h2,4-5H,3,6-8,13H2,1H3.
What are the key properties of 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone?
2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 79144580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).