1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene

C13H9Cl2FS — CID 588748

IUPAC1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2FS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2
InChIKeyQHXZUTHJIKFVNM-UHFFFAOYSA-N
MW287.19 g/mol
LogP5.42
Rot. Bonds3

About 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene

1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene (PubChem CID 588748) has the molecular formula C13H9Cl2FS and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene
PubChem CID588748
Molecular FormulaC13H9Cl2FS
Molecular Weight287.19 g/mol
Exact Mass285.98
IUPAC Name1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl2FS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2
InChIKeyQHXZUTHJIKFVNM-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.19
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene (CID 588748) is 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene is Fc1cccc(Cl)c1CSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene?
The InChIKey is QHXZUTHJIKFVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2.
What are the key properties of 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene?
1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene has a molecular weight of 287.19 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-3-fluorobenzene is sourced from PubChem (CID 588748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).