1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one

C15H20OS2 — CID 53434068

IUPAC1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(CC(C)C)cc1)SC
InChIInChI=1S/C15H20OS2/c1-11(2)9-12-5-7-13(8-6-12)14(16)10-15(17-3)18-4/h5-8,10-11H,9H2,1-4H3
InChIKeyQIZRKCCIPROBFR-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.64
Rot. Bonds6

About 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 53434068) has the molecular formula C15H20OS2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID53434068
Molecular FormulaC15H20OS2
Molecular Weight280.46 g/mol
Exact Mass280.10
IUPAC Name1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(CC(C)C)cc1)SC
InChIInChI=1S/C15H20OS2/c1-11(2)9-12-5-7-13(8-6-12)14(16)10-15(17-3)18-4/h5-8,10-11H,9H2,1-4H3
InChIKeyQIZRKCCIPROBFR-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 21040458
(NE)-N-[1-[4-(2-methylpropyl)phenyl]ethylidene]hydroxylamine
CID 5488589
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene
CID 12819462
1-(2-methylpropyl)-4-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]benzene
CID 143670977
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
methyl 4-(2-methylpropyl)benzenecarboximidothioate
CID 116827867
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
amino 4-(2-methylpropyl)benzoate
CID 163714335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 53434068) is 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(=CC(=O)c1ccc(CC(C)C)cc1)SC.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is QIZRKCCIPROBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS2/c1-11(2)9-12-5-7-13(8-6-12)14(16)10-15(17-3)18-4/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 280.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 53434068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).