4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene

C19H19ClS — CID 146649487

IUPAC4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene
SMILESC=CCc1ccc(CC(=C)Sc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C19H19ClS/c1-4-5-16-7-9-17(10-8-16)12-15(3)21-19-13-18(20)11-6-14(19)2/h4,6-11,13H,1,3,5,12H2,2H3
InChIKeyQLIFDHVRXJEMOY-UHFFFAOYSA-N
MW314.88 g/mol
LogP6.23
Rot. Bonds6

About 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene

4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene (PubChem CID 146649487) has the molecular formula C19H19ClS and a molecular weight of 314.88 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene.

Molecular Properties

Compound Name4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene
PubChem CID146649487
Molecular FormulaC19H19ClS
Molecular Weight314.88 g/mol
Exact Mass314.09
IUPAC Name4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene
SMILESC=CCc1ccc(CC(=C)Sc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C19H19ClS/c1-4-5-16-7-9-17(10-8-16)12-15(3)21-19-13-18(20)11-6-14(19)2/h4,6-11,13H,1,3,5,12H2,2H3
InChIKeyQLIFDHVRXJEMOY-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.88
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene?
The IUPAC name of 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene (CID 146649487) is 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene.
What is the SMILES notation for 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene?
The canonical SMILES for 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene is C=CCc1ccc(CC(=C)Sc2cc(Cl)ccc2C)cc1.
What is the InChIKey of 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene?
The InChIKey is QLIFDHVRXJEMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClS/c1-4-5-16-7-9-17(10-8-16)12-15(3)21-19-13-18(20)11-6-14(19)2/h4,6-11,13H,1,3,5,12H2,2H3.
What are the key properties of 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene?
4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene has a molecular weight of 314.88 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-[3-(4-prop-2-enylphenyl)prop-1-en-2-ylsulfanyl]benzene is sourced from PubChem (CID 146649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).