(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C15H23NO2S — CID 46946515

IUPAC(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO2S/c1-6-7-14(16-19(17)15(2,3)4)12-8-10-13(18-5)11-9-12/h6,8-11,14,16H,1,7H2,2-5H3/t14-,19+/m1/s1
InChIKeyHZUJBJCKTJUSOB-KUHUBIRLSA-N
MW281.42 g/mol
LogP3.36
Rot. Bonds6

About (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 46946515) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID46946515
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C15H23NO2S/c1-6-7-14(16-19(17)15(2,3)4)12-8-10-13(18-5)11-9-12/h6,8-11,14,16H,1,7H2,2-5H3/t14-,19+/m1/s1
InChIKeyHZUJBJCKTJUSOB-KUHUBIRLSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 46946515) is (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HZUJBJCKTJUSOB-KUHUBIRLSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-6-7-14(16-19(17)15(2,3)4)12-8-10-13(18-5)11-9-12/h6,8-11,14,16H,1,7H2,2-5H3/t14-,19+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 281.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46946515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).