3-[(3-methylphenyl)methylsulfinyl]butan-2-amine

C12H19NOS — CID 64658206

IUPAC3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCc1cccc(CS(=O)C(C)C(C)N)c1
InChIInChI=1S/C12H19NOS/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,10-11H,8,13H2,1-3H3
InChIKeyLRIZNDHZFOIMSZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.98
Rot. Bonds4

About 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine

3-[(3-methylphenyl)methylsulfinyl]butan-2-amine (PubChem CID 64658206) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
PubChem CID64658206
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCc1cccc(CS(=O)C(C)C(C)N)c1
InChIInChI=1S/C12H19NOS/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,10-11H,8,13H2,1-3H3
InChIKeyLRIZNDHZFOIMSZ-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
(2S)-N-tert-butyl-2-[(S)-(3-methylphenyl)methylsulfinyl]propanamide
CID 95278864
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole
CID 95617070

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine (CID 64658206) is 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine is Cc1cccc(CS(=O)C(C)C(C)N)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
The InChIKey is LRIZNDHZFOIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-5-4-6-12(7-9)8-15(14)11(3)10(2)13/h4-7,10-11H,8,13H2,1-3H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine?
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine has a molecular weight of 225.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 64658206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).