1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C32H46OS — CID 54075076

IUPAC1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1
InChIInChI=1S/C32H46OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-19-17-20-30(27-29)32(33)26-23-28-21-24-31(34-2)25-22-28/h17,19-27H,3-16,18H2,1-2H3
InChIKeyMJCWYUASMHJFHL-UHFFFAOYSA-N
MW478.79 g/mol
LogP10.33
Rot. Bonds19

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

1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 54075076) has the molecular formula C32H46OS and a molecular weight of 478.79 g/mol. Its IUPAC name is 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID54075076
Molecular FormulaC32H46OS
Molecular Weight478.79 g/mol
Exact Mass478.33
IUPAC Name1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1
InChIInChI=1S/C32H46OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-19-17-20-30(27-29)32(33)26-23-28-21-24-31(34-2)25-22-28/h17,19-27H,3-16,18H2,1-2H3
InChIKeyMJCWYUASMHJFHL-UHFFFAOYSA-N
XLogP10.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 510.33
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

3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
CID 54328491
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 57295577
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-octylbenzoate
CID 140615261
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 54075076) is 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1.
What is the InChIKey of 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is MJCWYUASMHJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-19-17-20-30(27-29)32(33)26-23-28-21-24-31(34-2)25-22-28/h17,19-27H,3-16,18H2,1-2H3.
What are the key properties of 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 478.79 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54075076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).