4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine

C14H29NO2S — CID 114191114

IUPAC4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine
SMILESCC(CCS(C)=O)NCCCCC1CCOCC1
InChIInChI=1S/C14H29NO2S/c1-13(8-12-18(2)16)15-9-4-3-5-14-6-10-17-11-7-14/h13-15H,3-12H2,1-2H3
InChIKeyBDTDIYCDFXCZMP-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.33
Rot. Bonds9

About 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine

4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine (PubChem CID 114191114) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine
PubChem CID114191114
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine
SMILESCC(CCS(C)=O)NCCCCC1CCOCC1
InChIInChI=1S/C14H29NO2S/c1-13(8-12-18(2)16)15-9-4-3-5-14-6-10-17-11-7-14/h13-15H,3-12H2,1-2H3
InChIKeyBDTDIYCDFXCZMP-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfinylethyl)-1-(oxan-4-yl)propan-2-amine
CID 115720867
4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine
CID 104668694
4-cyclopentyl-N-(3-methylsulfinylpropyl)butan-2-amine
CID 115721085
N-(1-cyclopentylethyl)-4-(oxan-4-yl)butan-1-amine
CID 114191053
1-cyclopropyl-N-(3-methylsulfinylpropyl)propan-2-amine
CID 115721005
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
N-(2-cyclopropylpropan-2-yl)-4-(oxan-4-yl)butan-1-amine
CID 114191147
1-methoxy-N-[4-(oxan-4-yl)butyl]butan-2-amine
CID 114191056
10-methylsulfinyldecylcyclopropane
CID 164916511
N-(3-methylsulfinylpropyl)oxan-4-amine
CID 115654136
3-(oxolan-3-yl)-N-propan-2-ylpropan-1-amine
CID 64503037
N-(3-cyclopropylpropyl)-4-methoxybutan-2-amine
CID 115688384

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine (CID 114191114) is 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine is CC(CCS(C)=O)NCCCCC1CCOCC1.
What is the InChIKey of 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine?
The InChIKey is BDTDIYCDFXCZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-13(8-12-18(2)16)15-9-4-3-5-14-6-10-17-11-7-14/h13-15H,3-12H2,1-2H3.
What are the key properties of 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine?
4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine has a molecular weight of 275.46 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[4-(oxan-4-yl)butyl]butan-2-amine is sourced from PubChem (CID 114191114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).