4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile

C13H13BrFNOS — CID 156684421

IUPAC4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CSc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H13BrFNOS/c14-10-1-2-12(11(15)7-10)18-9-13(8-16)3-5-17-6-4-13/h1-2,7H,3-6,9H2
InChIKeyINQYNKDKHHHGQY-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.00
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile

4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile (PubChem CID 156684421) has the molecular formula C13H13BrFNOS and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
PubChem CID156684421
Molecular FormulaC13H13BrFNOS
Molecular Weight330.22 g/mol
Exact Mass328.99
IUPAC Name4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CSc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H13BrFNOS/c14-10-1-2-12(11(15)7-10)18-9-13(8-16)3-5-17-6-4-13/h1-2,7H,3-6,9H2
InChIKeyINQYNKDKHHHGQY-UHFFFAOYSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]-4-methyloxane
CID 156339614
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684467
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
4-((4-bromophenylthio)methyl)-tetrahydro-2H-pyran
CID 59495207
4-[(4-Bromophenyl)sulfanylmethoxymethyl]oxane-4-carbonitrile
CID 156339943
4-[(4-Bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile
CID 156684406
4-[(4-Bromophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684407
4-[(4-Bromophenyl)sulfanylmethyl]-4-methyloxane
CID 156684481
4-[(4-Bromophenyl)sulfanylmethyl]oxane-4-carbonitrile
CID 156684543
4-(4-Bromophenyl)sulfonyloxane-4-carbonitrile
CID 43519318
4-(Bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane
CID 65004235
4-(4-Bromophenyl)sulfanyloxane-4-carbonitrile
CID 66037319

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile (CID 156684421) is 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile is N#CC1(CSc2ccc(Br)cc2F)CCOCC1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The InChIKey is INQYNKDKHHHGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNOS/c14-10-1-2-12(11(15)7-10)18-9-13(8-16)3-5-17-6-4-13/h1-2,7H,3-6,9H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile?
4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile has a molecular weight of 330.22 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile is sourced from PubChem (CID 156684421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).