1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine

C13H21NOS — CID 64659088

IUPAC1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine
SMILESCCC(CS(=O)c1cc(C)ccc1C)NC
InChIInChI=1S/C13H21NOS/c1-5-12(14-4)9-16(15)13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3
InChIKeyCMLSEDMYGWBNID-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.41
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine

1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine (PubChem CID 64659088) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine
PubChem CID64659088
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine
SMILESCCC(CS(=O)c1cc(C)ccc1C)NC
InChIInChI=1S/C13H21NOS/c1-5-12(14-4)9-16(15)13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3
InChIKeyCMLSEDMYGWBNID-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)sulfinyl-N-methylpentan-2-amine
CID 64657721
N-methyl-1-(2-methylphenyl)sulfinylbutan-2-amine
CID 64657190
1-(2,5-dimethylphenyl)sulfinyl-N-propylpropan-2-amine
CID 64659676
1-cyclohexyl-2-(2,5-dimethylphenyl)sulfinyl-N-methylethanamine
CID 104754430
1-(2,5-difluorophenyl)sulfinyl-N-methylbutan-2-amine
CID 64652274
1-(3-bromophenyl)sulfinyl-N-methylbutan-2-amine
CID 64657409
1-(2,4-dimethylphenyl)sulfinyl-N-ethyl-3-methoxypropan-2-amine
CID 107508721
N-methyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658220
N-ethyl-1-(4-methylphenyl)sulfinylbutan-2-amine
CID 64659057
1-(2,5-dimethylphenyl)-N-methylpropan-1-amine
CID 43483756
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine (CID 64659088) is 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine is CCC(CS(=O)c1cc(C)ccc1C)NC.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine?
The InChIKey is CMLSEDMYGWBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-5-12(14-4)9-16(15)13-8-10(2)6-7-11(13)3/h6-8,12,14H,5,9H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine?
1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine is sourced from PubChem (CID 64659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).