1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene

C17H16F2OS — CID 58227838

IUPAC1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene
SMILESFc1ccc(F)c(SC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C17H16F2OS/c18-13-6-7-16(19)17(8-13)21-15-9-14(10-15)20-11-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2
InChIKeyMNYBFHYXSRCATK-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.80
Rot. Bonds5

About 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene

1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene (PubChem CID 58227838) has the molecular formula C17H16F2OS and a molecular weight of 306.38 g/mol. Its IUPAC name is 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene.

Molecular Properties

Compound Name1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene
PubChem CID58227838
Molecular FormulaC17H16F2OS
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene
SMILESFc1ccc(F)c(SC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C17H16F2OS/c18-13-6-7-16(19)17(8-13)21-15-9-14(10-15)20-11-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2
InChIKeyMNYBFHYXSRCATK-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene?
The IUPAC name of 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene (CID 58227838) is 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene.
What is the SMILES notation for 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene?
The canonical SMILES for 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene is Fc1ccc(F)c(SC2CC(OCc3ccccc3)C2)c1.
What is the InChIKey of 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene?
The InChIKey is MNYBFHYXSRCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2OS/c18-13-6-7-16(19)17(8-13)21-15-9-14(10-15)20-11-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2.
What are the key properties of 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene?
1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene has a molecular weight of 306.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-(3-phenylmethoxycyclobutyl)sulfanylbenzene is sourced from PubChem (CID 58227838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).