(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one

C20H17Cl5OS — CID 88620660

IUPAC(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCSc1ccc(/C=C/C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C20H17Cl5OS/c1-2-3-4-11-27-13-8-5-12(6-9-13)7-10-14(26)15-16(21)18(23)20(25)19(24)17(15)22/h5-10H,2-4,11H2,1H3/b10-7+
InChIKeyBZWVDQBFXWMHHQ-JXMROGBWSA-N
MW482.69 g/mol
LogP9.13
Rot. Bonds8

About (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one

(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one (PubChem CID 88620660) has the molecular formula C20H17Cl5OS and a molecular weight of 482.69 g/mol. Its IUPAC name is (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
PubChem CID88620660
Molecular FormulaC20H17Cl5OS
Molecular Weight482.69 g/mol
Exact Mass479.94
IUPAC Name(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCSc1ccc(/C=C/C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C20H17Cl5OS/c1-2-3-4-11-27-13-8-5-12(6-9-13)7-10-14(26)15-16(21)18(23)20(25)19(24)17(15)22/h5-10H,2-4,11H2,1H3/b10-7+
InChIKeyBZWVDQBFXWMHHQ-JXMROGBWSA-N
XLogP9.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379646
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
CID 70379406
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
1-(3,4-dimethoxyphenyl)-3-(4-heptadecylsulfanylphenyl)prop-2-en-1-one
CID 70379306
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70379479
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
4-dodecylsulfanylbenzaldehyde
CID 54048765

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one (CID 88620660) is (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one is CCCCCSc1ccc(/C=C/C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is BZWVDQBFXWMHHQ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17Cl5OS/c1-2-3-4-11-27-13-8-5-12(6-9-13)7-10-14(26)15-16(21)18(23)20(25)19(24)17(15)22/h5-10H,2-4,11H2,1H3/b10-7+.
What are the key properties of (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 482.69 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 88620660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).