2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide

C15H23NOS — CID 101416898

IUPAC2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H23NOS/c1-6-7-14(16-18(17)15(3,4)5)13-10-8-12(2)9-11-13/h6,8-11,14,16H,1,7H2,2-5H3/t14-,18?/m1/s1
InChIKeyDDMAKDDEMQXLJT-IKJXHCRLSA-N
MW265.42 g/mol
LogP3.66
Rot. Bonds5

About 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide

2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide (PubChem CID 101416898) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
PubChem CID101416898
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H23NOS/c1-6-7-14(16-18(17)15(3,4)5)13-10-8-12(2)9-11-13/h6,8-11,14,16H,1,7H2,2-5H3/t14-,18?/m1/s1
InChIKeyDDMAKDDEMQXLJT-IKJXHCRLSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide
CID 171105161
N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 118277373
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199777
2-tert-butylsulfinyl-N-methyl-1-(4-methylphenyl)ethanamine
CID 64652155
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093252

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide (CID 101416898) is 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide is C=CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide?
The InChIKey is DDMAKDDEMQXLJT-IKJXHCRLSA-N. The full InChI is InChI=1S/C15H23NOS/c1-6-7-14(16-18(17)15(3,4)5)13-10-8-12(2)9-11-13/h6,8-11,14,16H,1,7H2,2-5H3/t14-,18?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide?
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide has a molecular weight of 265.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide is sourced from PubChem (CID 101416898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).