1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile

C13H14BrNO2S — CID 66143537

IUPAC1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-4-10(14)6-11/h3-6H,7-8H2,1-2H3
InChIKeyOVIXFJJWYKMVHO-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.59
Rot. Bonds4

About 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile

1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 66143537) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID66143537
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(Sc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-4-10(14)6-11/h3-6H,7-8H2,1-2H3
InChIKeyOVIXFJJWYKMVHO-UHFFFAOYSA-N
XLogP3.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile (CID 66143537) is 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(Sc2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is OVIXFJJWYKMVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-4-10(14)6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 328.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 66143537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).