1-(3-amino-5-methylsulfanylphenyl)propan-1-one

C10H13NOS — CID 131194880

IUPAC1-(3-amino-5-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(N)cc(SC)c1
InChIInChI=1S/C10H13NOS/c1-3-10(12)7-4-8(11)6-9(5-7)13-2/h4-6H,3,11H2,1-2H3
InChIKeyIVJOWLSHKKLACI-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.58
Rot. Bonds3

About 1-(3-amino-5-methylsulfanylphenyl)propan-1-one

1-(3-amino-5-methylsulfanylphenyl)propan-1-one (PubChem CID 131194880) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(3-amino-5-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-5-methylsulfanylphenyl)propan-1-one
PubChem CID131194880
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name1-(3-amino-5-methylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cc(N)cc(SC)c1
InChIInChI=1S/C10H13NOS/c1-3-10(12)7-4-8(11)6-9(5-7)13-2/h4-6H,3,11H2,1-2H3
InChIKeyIVJOWLSHKKLACI-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.58
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

ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
1-[3-amino-5-(bromomethyl)phenyl]propan-1-one
CID 130839562
2-(3-amino-5-propanoylphenyl)acetonitrile
CID 131010986
3-ethyl-5-methylsulfanylaniline
CID 91880822
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
2-amino-1-(3-chloro-5-methylsulfanylphenyl)ethanone
CID 84681474
1-(4-aminophenyl)propan-1-one
CID 6270
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(3-amino-5-methylsulfanylphenyl)propan-1-one (CID 131194880) is 1-(3-amino-5-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(3-amino-5-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(3-amino-5-methylsulfanylphenyl)propan-1-one is CCC(=O)c1cc(N)cc(SC)c1.
What is the InChIKey of 1-(3-amino-5-methylsulfanylphenyl)propan-1-one?
The InChIKey is IVJOWLSHKKLACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-3-10(12)7-4-8(11)6-9(5-7)13-2/h4-6H,3,11H2,1-2H3.
What are the key properties of 1-(3-amino-5-methylsulfanylphenyl)propan-1-one?
1-(3-amino-5-methylsulfanylphenyl)propan-1-one has a molecular weight of 195.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 131194880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).