4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile

C13H14BrNOS — CID 156684543

IUPAC4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H14BrNOS/c14-11-1-3-12(4-2-11)17-10-13(9-15)5-7-16-8-6-13/h1-4H,5-8,10H2
InChIKeyJHIDHNOKSIGTKO-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.86
Rot. Bonds3

About 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile

4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile (PubChem CID 156684543) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile
PubChem CID156684543
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H14BrNOS/c14-11-1-3-12(4-2-11)17-10-13(9-15)5-7-16-8-6-13/h1-4H,5-8,10H2
InChIKeyJHIDHNOKSIGTKO-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.86
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)sulfanylmethyl]oxane-4-carbonitrile
CID 156684421
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684467
4-(4-Bromophenyl)sulfanyltetrahydropyran
CID 18801062
(4-Bromophenyl-Thio]-Tetrahydro-2H-Pyran
CID 22672749
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)sulfanylmethoxymethyl]-4-methyloxane
CID 156684425
4-[(4-Bromophenyl)sulfanylmethyl]-4-methyloxane
CID 156684481
4-[(4-Bromophenyl)sulfonylmethyl]-4-methyloxane
CID 156684549

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile (CID 156684543) is 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile is N#CC1(CSc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile?
The InChIKey is JHIDHNOKSIGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-11-1-3-12(4-2-11)17-10-13(9-15)5-7-16-8-6-13/h1-4H,5-8,10H2.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile?
4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile has a molecular weight of 312.23 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]oxane-4-carbonitrile is sourced from PubChem (CID 156684543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).