(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one

C25H32OS — CID 19824573

IUPAC(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H32OS/c1-3-4-5-6-7-8-9-10-21-11-16-23(17-12-21)25(26)20-15-22-13-18-24(27-2)19-14-22/h11-20H,3-10H2,1-2H3/b20-15+
InChIKeyBXYURYBBILTXRI-HMMYKYKNSA-N
MW380.60 g/mol
LogP7.60
Rot. Bonds12

About (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one

(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one (PubChem CID 19824573) has the molecular formula C25H32OS and a molecular weight of 380.60 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
PubChem CID19824573
Molecular FormulaC25H32OS
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H32OS/c1-3-4-5-6-7-8-9-10-21-11-16-23(17-12-21)25(26)20-15-22-13-18-24(27-2)19-14-22/h11-20H,3-10H2,1-2H3/b20-15+
InChIKeyBXYURYBBILTXRI-HMMYKYKNSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 54075076
3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
CID 54328491
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one (CID 19824573) is (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one is CCCCCCCCCc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one?
The InChIKey is BXYURYBBILTXRI-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H32OS/c1-3-4-5-6-7-8-9-10-21-11-16-23(17-12-21)25(26)20-15-22-13-18-24(27-2)19-14-22/h11-20H,3-10H2,1-2H3/b20-15+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one has a molecular weight of 380.60 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).