1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone

C13H17NOS — CID 114468322

IUPAC1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCC2CCCS2)cc1
InChIInChI=1S/C13H17NOS/c1-10(15)11-4-6-12(7-5-11)14-9-13-3-2-8-16-13/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyKOSCQHSNASVJPV-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.20
Rot. Bonds4

About 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone

1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone (PubChem CID 114468322) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone
PubChem CID114468322
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCC2CCCS2)cc1
InChIInChI=1S/C13H17NOS/c1-10(15)11-4-6-12(7-5-11)14-9-13-3-2-8-16-13/h4-7,13-14H,2-3,8-9H2,1H3
InChIKeyKOSCQHSNASVJPV-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-methylcyclopentyl)methylamino]phenyl]ethanone
CID 107419214
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
1-[4-[(4-aminocyclohexyl)methylamino]phenyl]ethanone
CID 59230003
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
1-[4-(2-cyclobutylethylamino)phenyl]ethanone
CID 114468462
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
1-[4-(2-cyclopropylpropylamino)phenyl]ethanone
CID 114468453
5-(methylamino)-N-(thiolan-2-ylmethyl)pyridine-2-carboxamide
CID 113436225
(4-acetylanilino)methanesulfinic acid
CID 175150534

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone?
The IUPAC name of 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone (CID 114468322) is 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone is CC(=O)c1ccc(NCC2CCCS2)cc1.
What is the InChIKey of 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone?
The InChIKey is KOSCQHSNASVJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(15)11-4-6-12(7-5-11)14-9-13-3-2-8-16-13/h4-7,13-14H,2-3,8-9H2,1H3.
What are the key properties of 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone?
1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone has a molecular weight of 235.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 114468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).