3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine

C13H21NOS — CID 81194675

IUPAC3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
SMILESCCc1ccc(CS(=O)C(C)CCN)cc1
InChIInChI=1S/C13H21NOS/c1-3-12-4-6-13(7-5-12)10-16(15)11(2)8-9-14/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyZMFQTRKGYYEYSU-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.23
Rot. Bonds6

About 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine

3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine (PubChem CID 81194675) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
PubChem CID81194675
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
SMILESCCc1ccc(CS(=O)C(C)CCN)cc1
InChIInChI=1S/C13H21NOS/c1-3-12-4-6-13(7-5-12)10-16(15)11(2)8-9-14/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyZMFQTRKGYYEYSU-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
3-(quinolin-6-ylmethylsulfinyl)butan-1-amine
CID 81194035
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
CID 10752858
3-(thiophen-2-ylmethylsulfinyl)butan-1-amine
CID 81195723
butan-2-ylsulfinylmethylbenzene
CID 13450422
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
4-(4-ethylphenyl)-3-methylpentan-1-amine
CID 83922583

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine (CID 81194675) is 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine is CCc1ccc(CS(=O)C(C)CCN)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine?
The InChIKey is ZMFQTRKGYYEYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-12-4-6-13(7-5-12)10-16(15)11(2)8-9-14/h4-7,11H,3,8-10,14H2,1-2H3.
What are the key properties of 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine?
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81194675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).