1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene

C16H14Cl2F2S — CID 139757847

IUPAC1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene
SMILESFc1c(CCCl)cccc1Sc1cccc(CCCl)c1F
InChIInChI=1S/C16H14Cl2F2S/c17-9-7-11-3-1-5-13(15(11)19)21-14-6-2-4-12(8-10-18)16(14)20/h1-6H,7-10H2
InChIKeyLANNZGLNEWXBGW-UHFFFAOYSA-N
MW347.26 g/mol
LogP5.68
Rot. Bonds6

About 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene

1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene (PubChem CID 139757847) has the molecular formula C16H14Cl2F2S and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene
PubChem CID139757847
Molecular FormulaC16H14Cl2F2S
Molecular Weight347.26 g/mol
Exact Mass346.02
IUPAC Name1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene
SMILESFc1c(CCCl)cccc1Sc1cccc(CCCl)c1F
InChIInChI=1S/C16H14Cl2F2S/c17-9-7-11-3-1-5-13(15(11)19)21-14-6-2-4-12(8-10-18)16(14)20/h1-6H,7-10H2
InChIKeyLANNZGLNEWXBGW-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene (CID 139757847) is 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene is Fc1c(CCCl)cccc1Sc1cccc(CCCl)c1F.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene?
The InChIKey is LANNZGLNEWXBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2S/c17-9-7-11-3-1-5-13(15(11)19)21-14-6-2-4-12(8-10-18)16(14)20/h1-6H,7-10H2.
What are the key properties of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene?
1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene has a molecular weight of 347.26 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene is sourced from PubChem (CID 139757847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).