1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene

C17H14Cl2F2OS — CID 164523741

IUPAC1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C17H14Cl2F2OS/c1-10-6-15(4-5-16(10)23-3)22-17(20,21)11(2)12-7-13(18)9-14(19)8-12/h4-9H,2H2,1,3H3
InChIKeyMIOLMNPGBQINFL-UHFFFAOYSA-N
MW375.27 g/mol
LogP6.71
Rot. Bonds5

About 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene

1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene (PubChem CID 164523741) has the molecular formula C17H14Cl2F2OS and a molecular weight of 375.27 g/mol. Its IUPAC name is 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene
PubChem CID164523741
Molecular FormulaC17H14Cl2F2OS
Molecular Weight375.27 g/mol
Exact Mass374.01
IUPAC Name1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C17H14Cl2F2OS/c1-10-6-15(4-5-16(10)23-3)22-17(20,21)11(2)12-7-13(18)9-14(19)8-12/h4-9H,2H2,1,3H3
InChIKeyMIOLMNPGBQINFL-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.27
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene (CID 164523741) is 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene is C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(SC)c(C)c1.
What is the InChIKey of 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene?
The InChIKey is MIOLMNPGBQINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2OS/c1-10-6-15(4-5-16(10)23-3)22-17(20,21)11(2)12-7-13(18)9-14(19)8-12/h4-9H,2H2,1,3H3.
What are the key properties of 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene?
1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene has a molecular weight of 375.27 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[3,3-difluoro-3-(3-methyl-4-methylsulfanylphenoxy)prop-1-en-2-yl]benzene is sourced from PubChem (CID 164523741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).