3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one

C20H33NOS — CID 163264356

IUPAC3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one
SMILESC=C(N)C(C)CCSC.CCCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O.C7H15NS/c1-4-5-13(14)12-8-6-11(7-9-12)10(2)3;1-6(7(2)8)4-5-9-3/h6-10H,4-5H2,1-3H3;6H,2,4-5,8H2,1,3H3
InChIKeySNRAACFSCMSKSL-UHFFFAOYSA-N
MW335.56 g/mol
LogP5.64
Rot. Bonds8

About 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one

3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one (PubChem CID 163264356) has the molecular formula C20H33NOS and a molecular weight of 335.56 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one
PubChem CID163264356
Molecular FormulaC20H33NOS
Molecular Weight335.56 g/mol
Exact Mass335.23
IUPAC Name3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one
SMILESC=C(N)C(C)CCSC.CCCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H18O.C7H15NS/c1-4-5-13(14)12-8-6-11(7-9-12)10(2)3;1-6(7(2)8)4-5-9-3/h6-10H,4-5H2,1-3H3;6H,2,4-5,8H2,1,3H3
InChIKeySNRAACFSCMSKSL-UHFFFAOYSA-N
XLogP5.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one with MolForge

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Related Compounds

3-methoxy-2-methylbut-3-en-1-ol;1-(4-propan-2-ylphenyl)butan-1-one
CID 163264197
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
6-amino-4-ethyl-1-(4-propan-2-ylphenyl)hexan-1-one
CID 116578308
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 177446300
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
5-oxo-5-(4-propan-2-ylphenyl)pentanoate
CID 7022366

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one?
The IUPAC name of 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one (CID 163264356) is 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one.
What is the SMILES notation for 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one?
The canonical SMILES for 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one is C=C(N)C(C)CCSC.CCCC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one?
The InChIKey is SNRAACFSCMSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C7H15NS/c1-4-5-13(14)12-8-6-11(7-9-12)10(2)3;1-6(7(2)8)4-5-9-3/h6-10H,4-5H2,1-3H3;6H,2,4-5,8H2,1,3H3.
What are the key properties of 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one?
3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one has a molecular weight of 335.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanylpent-1-en-2-amine;1-(4-propan-2-ylphenyl)butan-1-one is sourced from PubChem (CID 163264356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).