1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene

C14H11Cl2FS — CID 573362

IUPAC1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene
SMILESCc1cc(SCc2cccc(F)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2FS/c1-9-5-14(13(16)7-12(9)15)18-8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeyVXGJKGVLELQVFD-UHFFFAOYSA-N
MW301.21 g/mol
LogP5.73
Rot. Bonds3

About 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene

1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene (PubChem CID 573362) has the molecular formula C14H11Cl2FS and a molecular weight of 301.21 g/mol. Its IUPAC name is 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene
PubChem CID573362
Molecular FormulaC14H11Cl2FS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene
SMILESCc1cc(SCc2cccc(F)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2FS/c1-9-5-14(13(16)7-12(9)15)18-8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeyVXGJKGVLELQVFD-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.21
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Chlorbenside
CID 7639
Fluorbenside
CID 9836
2,4-Dichloro-1-[(4-chlorophenyl)sulfonylmethyl]benzene
CID 237765
1,5-Dichloro-2-((3-fluorobenzyl)sulfonyl)-4-methylbenzene
CID 573044
1-Chloro-4-[(4-fluorophenyl)methylsulfanyl]-2,5-dimethylbenzene
CID 2732444
1,2-Dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
1-[(2,6-Dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
CID 2807415
1,5-Dichloro-2-((2-chloro-6-fluorobenzyl)sulfonyl)-4-methylbenzene
CID 588750
(4-Chlorophenyl)(4-fluorobenzyl)sulfane
CID 4108975
1-Chloro-4-[fluoro(phenylsulfanyl)methyl]benzene
CID 10944930
1,3,5-Trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene
CID 134954516
1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene
CID 139147686

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene?
The IUPAC name of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene (CID 573362) is 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene is Cc1cc(SCc2cccc(F)c2)c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene?
The InChIKey is VXGJKGVLELQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FS/c1-9-5-14(13(16)7-12(9)15)18-8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3.
What are the key properties of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene?
1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene has a molecular weight of 301.21 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-[(3-fluorophenyl)methylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 573362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).