1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine

C15H23NO2S — CID 66229158

IUPAC1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCC1COC(C)(c2ccccc2)O1
InChIInChI=1S/C15H23NO2S/c1-3-13(16)10-19-11-14-9-17-15(2,18-14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11,16H2,1-2H3
InChIKeyMHPGFJGGSOYRJR-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.75
Rot. Bonds6

About 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine

1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine (PubChem CID 66229158) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine
PubChem CID66229158
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCC1COC(C)(c2ccccc2)O1
InChIInChI=1S/C15H23NO2S/c1-3-13(16)10-19-11-14-9-17-15(2,18-14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11,16H2,1-2H3
InChIKeyMHPGFJGGSOYRJR-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine (CID 66229158) is 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine is CCC(N)CSCC1COC(C)(c2ccccc2)O1.
What is the InChIKey of 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine?
The InChIKey is MHPGFJGGSOYRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-13(16)10-19-11-14-9-17-15(2,18-14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11,16H2,1-2H3.
What are the key properties of 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine?
1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66229158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).