1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene

C16H13Cl2F3S — CID 22170936

IUPAC1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)Sc1cccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H13Cl2F3S/c1-9(2)22-12-5-3-4-10(6-12)15-13(17)7-11(8-14(15)18)16(19,20)21/h3-9H,1-2H3
InChIKeyYDNJEGJYGLCPOX-UHFFFAOYSA-N
MW365.25 g/mol
LogP7.18
Rot. Bonds3

About 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene

1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene (PubChem CID 22170936) has the molecular formula C16H13Cl2F3S and a molecular weight of 365.25 g/mol. Its IUPAC name is 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene
PubChem CID22170936
Molecular FormulaC16H13Cl2F3S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene
SMILESCC(C)Sc1cccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H13Cl2F3S/c1-9(2)22-12-5-3-4-10(6-12)15-13(17)7-11(8-14(15)18)16(19,20)21/h3-9H,1-2H3
InChIKeyYDNJEGJYGLCPOX-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.25
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene (CID 22170936) is 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene is CC(C)Sc1cccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene?
The InChIKey is YDNJEGJYGLCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3S/c1-9(2)22-12-5-3-4-10(6-12)15-13(17)7-11(8-14(15)18)16(19,20)21/h3-9H,1-2H3.
What are the key properties of 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene?
1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene has a molecular weight of 365.25 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3-propan-2-ylsulfanylphenyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 22170936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).