2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone

C12H17NOS — CID 96672644

IUPAC2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCNCC(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-9(2)15-11-6-4-10(5-7-11)12(14)8-13-3/h4-7,9,13H,8H2,1-3H3
InChIKeyHBIRBCDPZKDYSQ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.59
Rot. Bonds5

About 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone

2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 96672644) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID96672644
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCNCC(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-9(2)15-11-6-4-10(5-7-11)12(14)8-13-3/h4-7,9,13H,8H2,1-3H3
InChIKeyHBIRBCDPZKDYSQ-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117334188
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
2-(methylamino)-N-[2-(4-propan-2-ylsulfanylphenyl)ethyl]acetamide
CID 115152034
N-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115226560
1-[4-(1,2-dihydroxyethyl)phenyl]-2-(methylamino)ethanone
CID 117298432
3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
CID 116822764
2-(4-propan-2-ylsulfanylanilino)acetic acid
CID 82494664
1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117355944
naphthalen-1-yl-(4-propan-2-ylsulfanylphenyl)methanone
CID 11197546
4-acetamido-N-(4-propan-2-ylsulfanylphenyl)benzamide
CID 110793142
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone (CID 96672644) is 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone is CNCC(=O)c1ccc(SC(C)C)cc1.
What is the InChIKey of 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is HBIRBCDPZKDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(2)15-11-6-4-10(5-7-11)12(14)8-13-3/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone?
2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 223.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 96672644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).