4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one

C13H16O2S — CID 71350229

IUPAC4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
SMILESCc1ccc([S@](=O)C=CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/t16-/m1/s1
InChIKeyNWKGTRUOAUVHHC-MRXNPFEDSA-N
MW236.34 g/mol
LogP2.84
Rot. Bonds4

About 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one

4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one (PubChem CID 71350229) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
PubChem CID71350229
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
SMILESCc1ccc([S@](=O)C=CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/t16-/m1/s1
InChIKeyNWKGTRUOAUVHHC-MRXNPFEDSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one?
The IUPAC name of 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one (CID 71350229) is 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one?
The canonical SMILES for 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one is Cc1ccc([S@](=O)C=CC(=O)C(C)C)cc1.
What is the InChIKey of 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one?
The InChIKey is NWKGTRUOAUVHHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(2)13(14)8-9-16(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/t16-/m1/s1.
What are the key properties of 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one?
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one has a molecular weight of 236.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one is sourced from PubChem (CID 71350229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).