2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene

C17H18ClFOS — CID 57467639

IUPAC2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2SC(C)C)c1
InChIInChI=1S/C17H18ClFOS/c1-11(2)21-17-8-12(10-18)4-6-14(17)15-9-13(20-3)5-7-16(15)19/h4-9,11H,10H2,1-3H3
InChIKeyHTFJECVOKJGUKU-UHFFFAOYSA-N
MW324.85 g/mol
LogP5.74
Rot. Bonds5

About 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene

2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene (PubChem CID 57467639) has the molecular formula C17H18ClFOS and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene
PubChem CID57467639
Molecular FormulaC17H18ClFOS
Molecular Weight324.85 g/mol
Exact Mass324.08
IUPAC Name2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(-c2ccc(CCl)cc2SC(C)C)c1
InChIInChI=1S/C17H18ClFOS/c1-11(2)21-17-8-12(10-18)4-6-14(17)15-9-13(20-3)5-7-16(15)19/h4-9,11H,10H2,1-3H3
InChIKeyHTFJECVOKJGUKU-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene?
The IUPAC name of 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene (CID 57467639) is 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene?
The canonical SMILES for 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene is COc1ccc(F)c(-c2ccc(CCl)cc2SC(C)C)c1.
What is the InChIKey of 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene?
The InChIKey is HTFJECVOKJGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFOS/c1-11(2)21-17-8-12(10-18)4-6-14(17)15-9-13(20-3)5-7-16(15)19/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene?
2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene has a molecular weight of 324.85 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-propan-2-ylsulfanylphenyl]-1-fluoro-4-methoxybenzene is sourced from PubChem (CID 57467639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).