1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene

C13H11FS2 — CID 717456

IUPAC1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene
SMILESFc1ccc(SCSc2ccccc2)cc1
InChIInChI=1S/C13H11FS2/c14-11-6-8-13(9-7-11)16-10-15-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyQMADXWXKCOGEFW-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.67
Rot. Bonds4

About 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene

1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene (PubChem CID 717456) has the molecular formula C13H11FS2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene
PubChem CID717456
Molecular FormulaC13H11FS2
Molecular Weight250.36 g/mol
Exact Mass250.03
IUPAC Name1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene
SMILESFc1ccc(SCSc2ccccc2)cc1
InChIInChI=1S/C13H11FS2/c14-11-6-8-13(9-7-11)16-10-15-12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyQMADXWXKCOGEFW-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene (CID 717456) is 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene is Fc1ccc(SCSc2ccccc2)cc1.
What is the InChIKey of 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene?
The InChIKey is QMADXWXKCOGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FS2/c14-11-6-8-13(9-7-11)16-10-15-12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene?
1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene has a molecular weight of 250.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(phenylsulfanylmethylsulfanyl)benzene is sourced from PubChem (CID 717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).