2-(4-methylsulfinylphenyl)butane-1,3-diamine

C11H18N2OS — CID 57238144

IUPAC2-(4-methylsulfinylphenyl)butane-1,3-diamine
SMILESCC(N)C(CN)c1ccc(S(C)=O)cc1
InChIInChI=1S/C11H18N2OS/c1-8(13)11(7-12)9-3-5-10(6-4-9)15(2)14/h3-6,8,11H,7,12-13H2,1-2H3
InChIKeyOIPJOABPCYYGRA-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.81
Rot. Bonds4

About 2-(4-methylsulfinylphenyl)butane-1,3-diamine

2-(4-methylsulfinylphenyl)butane-1,3-diamine (PubChem CID 57238144) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(4-methylsulfinylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name2-(4-methylsulfinylphenyl)butane-1,3-diamine
PubChem CID57238144
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(4-methylsulfinylphenyl)butane-1,3-diamine
SMILESCC(N)C(CN)c1ccc(S(C)=O)cc1
InChIInChI=1S/C11H18N2OS/c1-8(13)11(7-12)9-3-5-10(6-4-9)15(2)14/h3-6,8,11H,7,12-13H2,1-2H3
InChIKeyOIPJOABPCYYGRA-UHFFFAOYSA-N
XLogP0.81
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylsulfinylphenyl)butanamide
CID 123524648
(1S)-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 95757276
4-methylsulfinylaniline
CID 11435065
2-chloro-2-(4-methylsulfinylphenyl)acetamide
CID 70044998
2-(3,5-difluorophenyl)butane-1,3-diamine
CID 57152916
3-amino-N,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]butanamide
CID 120501779
1-amino-4-methyl-2-(4-methylphenyl)pentan-3-ol
CID 65187887
cumene;methylsulfinylbenzene
CID 143291926
N-(2,2-diphenylethyl)-4-methylsulfinylbenzamide
CID 51185162
2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088499
2-methylsulfanyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088501
N-methyl-1-(4-methylsulfinylphenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 119932369

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfinylphenyl)butane-1,3-diamine?
The IUPAC name of 2-(4-methylsulfinylphenyl)butane-1,3-diamine (CID 57238144) is 2-(4-methylsulfinylphenyl)butane-1,3-diamine.
What is the SMILES notation for 2-(4-methylsulfinylphenyl)butane-1,3-diamine?
The canonical SMILES for 2-(4-methylsulfinylphenyl)butane-1,3-diamine is CC(N)C(CN)c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-(4-methylsulfinylphenyl)butane-1,3-diamine?
The InChIKey is OIPJOABPCYYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(13)11(7-12)9-3-5-10(6-4-9)15(2)14/h3-6,8,11H,7,12-13H2,1-2H3.
What are the key properties of 2-(4-methylsulfinylphenyl)butane-1,3-diamine?
2-(4-methylsulfinylphenyl)butane-1,3-diamine has a molecular weight of 226.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfinylphenyl)butane-1,3-diamine is sourced from PubChem (CID 57238144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).